(1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol

C29H40N4O2 — CID 167423468

IUPAC(1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
SMILESCc1cnn([C@H]2CC[C@H](N3CC[C@]45CCN(CC6CC6)[C@H](Cc6ccc(O)cc64)[C@]5(O)CC3)C2)c1
InChIInChI=1S/C29H40N4O2/c1-20-17-30-33(18-20)24-6-5-23(15-24)31-11-8-28-9-12-32(19-21-2-3-21)27(29(28,35)10-13-31)14-22-4-7-25(34)16-26(22)28/h4,7,16-18,21,23-24,27,34-35H,2-3,5-6,8-15,19H2,1H3/t23-,24-,27+,28-,29+/m0/s1
InChIKeyJKQUGAUOPZGQTO-HJXCCVQMSA-N
MW476.67 g/mol
LogP3.80
Rot. Bonds4

About (1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-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-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (PubChem CID 167423468) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-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-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
PubChem CID167423468
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
SMILESCc1cnn([C@H]2CC[C@H](N3CC[C@]45CCN(CC6CC6)[C@H](Cc6ccc(O)cc64)[C@]5(O)CC3)C2)c1
InChIInChI=1S/C29H40N4O2/c1-20-17-30-33(18-20)24-6-5-23(15-24)31-11-8-28-9-12-32(19-21-2-3-21)27(29(28,35)10-13-31)14-22-4-7-25(34)16-26(22)28/h4,7,16-18,21,23-24,27,34-35H,2-3,5-6,8-15,19H2,1H3/t23-,24-,27+,28-,29+/m0/s1
InChIKeyJKQUGAUOPZGQTO-HJXCCVQMSA-N
XLogP3.80
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-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)-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)-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)-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)-13,18-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
(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-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-[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
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(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
1-[(1R,9R,10S)-18-(cyclopropylmethyl)-4,10-dihydroxy-5-methyl-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 167423508

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-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-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (CID 167423468) is (1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-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-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-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-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is Cc1cnn([C@H]2CC[C@H](N3CC[C@]45CCN(CC6CC6)[C@H](Cc6ccc(O)cc64)[C@]5(O)CC3)C2)c1.
What is the InChIKey of (1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
The InChIKey is JKQUGAUOPZGQTO-HJXCCVQMSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-20-17-30-33(18-20)24-6-5-23(15-24)31-11-8-28-9-12-32(19-21-2-3-21)27(29(28,35)10-13-31)14-22-4-7-25(34)16-26(22)28/h4,7,16-18,21,23-24,27,34-35H,2-3,5-6,8-15,19H2,1H3/t23-,24-,27+,28-,29+/m0/s1.
What are the key properties of (1S,9R,10S)-18-(cyclopropylmethyl)-13-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-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-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol has a molecular weight of 476.67 g/mol, XLogP of 3.80, 4 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-[(1S,3S)-3-(4-methylpyrazol-1-yl)cyclopentyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is sourced from PubChem (CID 167423468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).