(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol

C36H44N2O2 — CID 126492881

IUPAC(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
SMILESCc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@](CO)(N(Cc1ccccc1)Cc1ccccc1)C3
InChIInChI=1S/C36H44N2O2/c1-27-12-15-31-21-33-36(40)17-16-34(26-39,25-35(36,32(31)20-27)18-19-37(33)22-30-13-14-30)38(23-28-8-4-2-5-9-28)24-29-10-6-3-7-11-29/h2-12,15,20,30,33,39-40H,13-14,16-19,21-26H2,1H3/t33-,34+,35-,36-/m1/s1
InChIKeyTWERGIAVRJSQFD-IYKITFJXSA-N
MW536.76 g/mol
LogP5.62
Rot. Bonds8

About (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol (PubChem CID 126492881) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol.

Molecular Properties

Compound Name(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
PubChem CID126492881
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Name(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
SMILESCc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@](CO)(N(Cc1ccccc1)Cc1ccccc1)C3
InChIInChI=1S/C36H44N2O2/c1-27-12-15-31-21-33-36(40)17-16-34(26-39,25-35(36,32(31)20-27)18-19-37(33)22-30-13-14-30)38(23-28-8-4-2-5-9-28)24-29-10-6-3-7-11-29/h2-12,15,20,30,33,39-40H,13-14,16-19,21-26H2,1H3/t33-,34+,35-,36-/m1/s1
InChIKeyTWERGIAVRJSQFD-IYKITFJXSA-N
XLogP5.62
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol with MolForge

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Related Compounds

(1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine
CID 126492891
(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 122664476
N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 159968567
(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(2-phenylmethoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90264876
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane
CID 157439589
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3'-[(4-hydroxyphenyl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228479
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 90246378
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane
CID 158125918
(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
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol (CID 126492881) is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol.
What is the SMILES notation for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The canonical SMILES for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol is Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@](CO)(N(Cc1ccccc1)Cc1ccccc1)C3.
What is the InChIKey of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
The InChIKey is TWERGIAVRJSQFD-IYKITFJXSA-N. The full InChI is InChI=1S/C36H44N2O2/c1-27-12-15-31-21-33-36(40)17-16-34(26-39,25-35(36,32(31)20-27)18-19-37(33)22-30-13-14-30)38(23-28-8-4-2-5-9-28)24-29-10-6-3-7-11-29/h2-12,15,20,30,33,39-40H,13-14,16-19,21-26H2,1H3/t33-,34+,35-,36-/m1/s1.
What are the key properties of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol?
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol has a molecular weight of 536.76 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-(dibenzylamino)-13-(hydroxymethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol is sourced from PubChem (CID 126492881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).