(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

C29H38N2O3 — CID 172814046

IUPAC(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
SMILESCOc1ccccc1CCN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC1
InChIInChI=1S/C29H38N2O3/c1-34-26-5-3-2-4-22(26)10-14-30-15-11-28-12-17-31(20-21-6-7-21)27(29(28,33)13-16-30)18-23-8-9-24(32)19-25(23)28/h2-5,8-9,19,21,27,32-33H,6-7,10-18,20H2,1H3/t27-,28+,29-/m1/s1
InChIKeySOPFDTFHVDACAL-SSBOKUKZSA-N
MW462.63 g/mol
LogP3.75
Rot. Bonds6

About (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

(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 (PubChem CID 172814046) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172814046
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name(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
SMILESCOc1ccccc1CCN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC1
InChIInChI=1S/C29H38N2O3/c1-34-26-5-3-2-4-22(26)10-14-30-15-11-28-12-17-31(20-21-6-7-21)27(29(28,33)13-16-30)18-23-8-9-24(32)19-25(23)28/h2-5,8-9,19,21,27,32-33H,6-7,10-18,20H2,1H3/t27-,28+,29-/m1/s1
InChIKeySOPFDTFHVDACAL-SSBOKUKZSA-N
XLogP3.75
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,9R,10S)-18-(cyclopropylmethyl)-13-[2-(1,3-thiazol-4-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423532
(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)-13-[2-(1,3-benzothiazol-2-yl)ethyl]-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423575
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-indazol-2-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423555
(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
(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)-18-(cyclopropylmethyl)-13-(pyridin-4-ylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423446
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1CCN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC1.
What is the InChIKey of (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?
The InChIKey is SOPFDTFHVDACAL-SSBOKUKZSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-34-26-5-3-2-4-22(26)10-14-30-15-11-28-12-17-31(20-21-6-7-21)27(29(28,33)13-16-30)18-23-8-9-24(32)19-25(23)28/h2-5,8-9,19,21,27,32-33H,6-7,10-18,20H2,1H3/t27-,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.63 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172814046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).