(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

C29H36N4O2 — CID 167423555

IUPAC(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
SMILESOc1ccc2c(c1)[C@@]13CCN(CCn4cc5ccccc5n4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C29H36N4O2/c34-24-8-7-22-17-27-29(35)11-13-31(15-16-33-20-23-3-1-2-4-26(23)30-33)12-9-28(29,25(22)18-24)10-14-32(27)19-21-5-6-21/h1-4,7-8,18,20-21,27,34-35H,5-6,9-17,19H2/t27-,28+,29-/m1/s1
InChIKeyXKZNPUCDOKGNBC-SSBOKUKZSA-N
MW472.63 g/mol
LogP3.55
Rot. Bonds5

About (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

(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 (PubChem CID 167423555) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167423555
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name(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
SMILESOc1ccc2c(c1)[C@@]13CCN(CCn4cc5ccccc5n4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C29H36N4O2/c34-24-8-7-22-17-27-29(35)11-13-31(15-16-33-20-23-3-1-2-4-26(23)30-33)12-9-28(29,25(22)18-24)10-14-32(27)19-21-5-6-21/h1-4,7-8,18,20-21,27,34-35H,5-6,9-17,19H2/t27-,28+,29-/m1/s1
InChIKeyXKZNPUCDOKGNBC-SSBOKUKZSA-N
XLogP3.55
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-(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-(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)-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
(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)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(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)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
(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
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
(1R,14S,15S)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
CID 127032209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc2c(c1)[C@@]13CCN(CCn4cc5ccccc5n4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3.
What is the InChIKey of (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?
The InChIKey is XKZNPUCDOKGNBC-SSBOKUKZSA-N. The full InChI is InChI=1S/C29H36N4O2/c34-24-8-7-22-17-27-29(35)11-13-31(15-16-33-20-23-3-1-2-4-26(23)30-33)12-9-28(29,25(22)18-24)10-14-32(27)19-21-5-6-21/h1-4,7-8,18,20-21,27,34-35H,5-6,9-17,19H2/t27-,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.63 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167423555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).