(12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene

C27H36N6O — CID 143397064

IUPAC(12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene
SMILESCOc1cccc(CN2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)C)CNCC3C2)c1
InChIInChI=1S/C27H36N6O/c1-19(2)25-15-28-14-21-17-32(16-20-7-6-8-22(13-20)34-3)11-12-33(21)18-26-29-24-10-5-4-9-23(24)27(30-25)31-26/h4-10,13,19,21,25,28H,11-12,14-18H2,1-3H3,(H,29,30,31)/t21?,25-/m1/s1
InChIKeyXOWWHHPKQALLOM-UIDYPRJRSA-N
MW460.63 g/mol
LogP3.36
Rot. Bonds4

About (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene

(12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene (PubChem CID 143397064) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene.

Molecular Properties

Compound Name(12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene
PubChem CID143397064
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name(12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene
SMILESCOc1cccc(CN2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)C)CNCC3C2)c1
InChIInChI=1S/C27H36N6O/c1-19(2)25-15-28-14-21-17-32(16-20-7-6-8-22(13-20)34-3)11-12-33(21)18-26-29-24-10-5-4-9-23(24)27(30-25)31-26/h4-10,13,19,21,25,28H,11-12,14-18H2,1-3H3,(H,29,30,31)/t21?,25-/m1/s1
InChIKeyXOWWHHPKQALLOM-UIDYPRJRSA-N
XLogP3.36
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene with MolForge

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
(12S)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397876
(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397120
1-cycloheptyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 877620
(11S)-6-(9H-fluoren-2-ylmethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397233
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397748
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine
CID 125118230
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148

Frequently Asked Questions

What is the IUPAC name of (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene?
The IUPAC name of (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene (CID 143397064) is (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene.
What is the SMILES notation for (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene?
The canonical SMILES for (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene is COc1cccc(CN2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)C)CNCC3C2)c1.
What is the InChIKey of (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene?
The InChIKey is XOWWHHPKQALLOM-UIDYPRJRSA-N. The full InChI is InChI=1S/C27H36N6O/c1-19(2)25-15-28-14-21-17-32(16-20-7-6-8-22(13-20)34-3)11-12-33(21)18-26-29-24-10-5-4-9-23(24)27(30-25)31-26/h4-10,13,19,21,25,28H,11-12,14-18H2,1-3H3,(H,29,30,31)/t21?,25-/m1/s1.
What are the key properties of (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene?
(12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene has a molecular weight of 460.63 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene is sourced from PubChem (CID 143397064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).