(7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

C252H279N45O18 — CID 159003333

IUPAC(7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O
InChIInChI=1S/9C28H31N5O2/c9*1-20-15-21-16-24-25(30-19-23-5-4-8-33(23)28(24)34)17-22(21)18-26(20)35-14-13-31-9-11-32(12-10-31)27-6-2-3-7-29-27/h9*2-3,6-7,15-19,23H,4-5,8-14H2,1H3/t9*23-/m000000000/s1
InChIKeyJRPOVRQNNYUXQL-DYVIEFODSA-N
MW4226.30 g/mol
LogP36.58
Rot. Bonds45

About (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

(7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (PubChem CID 159003333) has the molecular formula C252H279N45O18 and a molecular weight of 4226.30 g/mol. Its IUPAC name is (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.

Molecular Properties

Compound Name(7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
PubChem CID159003333
Molecular FormulaC252H279N45O18
Molecular Weight4226.30 g/mol
Exact Mass4223.23
IUPAC Name(7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O
InChIInChI=1S/9C28H31N5O2/c9*1-20-15-21-16-24-25(30-19-23-5-4-8-33(23)28(24)34)17-22(21)18-26(20)35-14-13-31-9-11-32(12-10-31)27-6-2-3-7-29-27/h9*2-3,6-7,15-19,23H,4-5,8-14H2,1H3/t9*23-/m000000000/s1
InChIKeyJRPOVRQNNYUXQL-DYVIEFODSA-N
XLogP36.58
TPSA551.43 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds45
Heavy Atoms315
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004226.30
LogP ≤ 536.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Analyze (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one with MolForge

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Related Compounds

(7S)-15-methyl-14-[6-(4-pyridin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159509087
(7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606554
(7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606556
(7S)-15-[2-(4-acetylpiperazin-1-yl)ethoxy]-14-methyl-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 158625471
(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 161426948
(7S)-15-methyl-14-[4-[4-(4-methylphenyl)piperazin-1-yl]butoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[10-[4-(4-methylphenyl)piperazin-1-yl]decoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[7-[4-(4-methylphenyl)piperazin-1-yl]heptoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[6-[4-(4-methylphenyl)piperazin-1-yl]hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[9-[4-(4-methylphenyl)piperazin-1-yl]nonoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[5-[4-(4-methylphenyl)piperazin-1-yl]pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 161426947
(7S)-15-methyl-14-[5-(4-methylpiperazin-1-yl)pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159036589
(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58651124
(6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 71104887
(6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 70808111
(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
CID 159435528
2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 67377824

Frequently Asked Questions

What is the IUPAC name of (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The IUPAC name of (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (CID 159003333) is (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.
What is the SMILES notation for (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The canonical SMILES for (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ccccn2)CC1)N=C[C@@H]1CCCN1C3=O.
What is the InChIKey of (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The InChIKey is JRPOVRQNNYUXQL-DYVIEFODSA-N. The full InChI is InChI=1S/9C28H31N5O2/c9*1-20-15-21-16-24-25(30-19-23-5-4-8-33(23)28(24)34)17-22(21)18-26(20)35-14-13-31-9-11-32(12-10-31)27-6-2-3-7-29-27/h9*2-3,6-7,15-19,23H,4-5,8-14H2,1H3/t9*23-/m000000000/s1.
What are the key properties of (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
(7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one has a molecular weight of 4226.30 g/mol, XLogP of 36.58, 45 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is sourced from PubChem (CID 159003333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).