(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol

C25H35N5O2 — CID 172850563

IUPAC(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
SMILESCOc1ccc2c(c1)[C@@]13CCN(CCn4nccn4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C25H35N5O2/c1-32-21-5-4-20-16-23-25(31)8-12-28(14-15-30-26-9-10-27-30)11-6-24(25,22(20)17-21)7-13-29(23)18-19-2-3-19/h4-5,9-10,17,19,23,31H,2-3,6-8,11-16,18H2,1H3/t23-,24+,25-/m1/s1
InChIKeyXZWWMFTZEKBVSB-DSNGMDLFSA-N
MW437.59 g/mol
LogP2.09
Rot. Bonds6

About (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol

(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol (PubChem CID 172850563) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol.

Molecular Properties

Compound Name(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
PubChem CID172850563
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
SMILESCOc1ccc2c(c1)[C@@]13CCN(CCn4nccn4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C25H35N5O2/c1-32-21-5-4-20-16-23-25(31)8-12-28(14-15-30-26-9-10-27-30)11-6-24(25,22(20)17-21)7-13-29(23)18-19-2-3-19/h4-5,9-10,17,19,23,31H,2-3,6-8,11-16,18H2,1H3/t23-,24+,25-/m1/s1
InChIKeyXZWWMFTZEKBVSB-DSNGMDLFSA-N
XLogP2.09
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol with MolForge

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Related Compounds

(1S,9R,10S)-18-(cyclopropylmethyl)-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423574
(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-(2-pyridin-2-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
CID 172833432
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-13-(3-hydroxypropyl)-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172805654
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423388
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
(1S,9R,10S)-18-(cyclopropylmethyl)-13-[2-(2-methoxyphenyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 172814046
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(1S,10S)-18-(cyclopropylmethyl)-13-[2-(6-methoxy-2-pyridinyl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423546

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
The IUPAC name of (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol (CID 172850563) is (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol.
What is the SMILES notation for (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
The canonical SMILES for (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol is COc1ccc2c(c1)[C@@]13CCN(CCn4nccn4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3.
What is the InChIKey of (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
The InChIKey is XZWWMFTZEKBVSB-DSNGMDLFSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-32-21-5-4-20-16-23-25(31)8-12-28(14-15-30-26-9-10-27-30)11-6-24(25,22(20)17-21)7-13-29(23)18-19-2-3-19/h4-5,9-10,17,19,23,31H,2-3,6-8,11-16,18H2,1H3/t23-,24+,25-/m1/s1.
What are the key properties of (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol has a molecular weight of 437.59 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol is sourced from PubChem (CID 172850563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).