(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one

C27H34N2O3 — CID 121389062

IUPAC(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC1=CC(=O)N(CC2CC2)[C@H]1C3
InChIInChI=1S/C27H34N2O3/c1-32-21-7-6-19-10-24-27(31)13-20-11-25(30)29(16-18-4-5-18)23(20)14-26(27,22(19)12-21)8-9-28(24)15-17-2-3-17/h6-7,11-12,17-18,23-24,31H,2-5,8-10,13-16H2,1H3/t23-,24+,26+,27+/m0/s1
InChIKeyFZLNGWZCPJGPLA-GWUOUMRYSA-N
MW434.58 g/mol
LogP3.05
Rot. Bonds5

About (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one

(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one (PubChem CID 121389062) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one.

Molecular Properties

Compound Name(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
PubChem CID121389062
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC1=CC(=O)N(CC2CC2)[C@H]1C3
InChIInChI=1S/C27H34N2O3/c1-32-21-7-6-19-10-24-27(31)13-20-11-25(30)29(16-18-4-5-18)23(20)14-26(27,22(19)12-21)8-9-28(24)15-17-2-3-17/h6-7,11-12,17-18,23-24,31H,2-5,8-10,13-16H2,1H3/t23-,24+,26+,27+/m0/s1
InChIKeyFZLNGWZCPJGPLA-GWUOUMRYSA-N
XLogP3.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one with MolForge

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Related Compounds

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
[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
(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
(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
(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
(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
(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)-10-hydroxy-4-methoxy-2'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-4'-one
CID 126490813
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10,13-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 118203375
methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate
CID 91826402

Frequently Asked Questions

What is the IUPAC name of (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
The IUPAC name of (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one (CID 121389062) is (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one.
What is the SMILES notation for (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
The canonical SMILES for (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC1=CC(=O)N(CC2CC2)[C@H]1C3.
What is the InChIKey of (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
The InChIKey is FZLNGWZCPJGPLA-GWUOUMRYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-32-21-7-6-19-10-24-27(31)13-20-11-25(30)29(16-18-4-5-18)23(20)14-26(27,22(19)12-21)8-9-28(24)15-17-2-3-17/h6-7,11-12,17-18,23-24,31H,2-5,8-10,13-16H2,1H3/t23-,24+,26+,27+/m0/s1.
What are the key properties of (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one?
(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one has a molecular weight of 434.58 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one is sourced from PubChem (CID 121389062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).