(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol

C29H39N3O2 — CID 168721682

IUPAC(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c(nn(C2CCCCC2)c1C)C3
InChIInChI=1S/C29H39N3O2/c1-19-24-16-29(33)27-14-21-10-11-23(34-2)15-25(21)28(29,12-13-31(27)18-20-8-9-20)17-26(24)30-32(19)22-6-4-3-5-7-22/h10-11,15,20,22,27,33H,3-9,12-14,16-18H2,1-2H3/t27-,28-,29-/m1/s1
InChIKeyPKZDIIVFTBFBJD-MPFGFTFXSA-N
MW461.65 g/mol
LogP4.51
Rot. Bonds4

About (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol

(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol (PubChem CID 168721682) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol.

Molecular Properties

Compound Name(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol
PubChem CID168721682
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c(nn(C2CCCCC2)c1C)C3
InChIInChI=1S/C29H39N3O2/c1-19-24-16-29(33)27-14-21-10-11-23(34-2)15-25(21)28(29,12-13-31(27)18-20-8-9-20)17-26(24)30-32(19)22-6-4-3-5-7-22/h10-11,15,20,22,27,33H,3-9,12-14,16-18H2,1-2H3/t27-,28-,29-/m1/s1
InChIKeyPKZDIIVFTBFBJD-MPFGFTFXSA-N
XLogP4.51
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol with MolForge

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Related Compounds

(1R,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyrimidin-2-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol
CID 168721641
(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,9S,10R)-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4-pyridin-3-yl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaen-9-ol
CID 168721664
(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
(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
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
(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
(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
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol?
The IUPAC name of (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol (CID 168721682) is (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol.
What is the SMILES notation for (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol?
The canonical SMILES for (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c(nn(C2CCCCC2)c1C)C3.
What is the InChIKey of (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol?
The InChIKey is PKZDIIVFTBFBJD-MPFGFTFXSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-19-24-16-29(33)27-14-21-10-11-23(34-2)15-25(21)28(29,12-13-31(27)18-20-8-9-20)17-26(24)30-32(19)22-6-4-3-5-7-22/h10-11,15,20,22,27,33H,3-9,12-14,16-18H2,1-2H3/t27-,28-,29-/m1/s1.
What are the key properties of (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol?
(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol has a molecular weight of 461.65 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol is sourced from PubChem (CID 168721682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).