1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone

C28H34ClN3O3 — CID 172758871

IUPAC1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone
SMILESCOc1cc2c(cc1Cl)C[C@H]1N(CC3CC3)CC[C@@]23CCN(C(=O)Cc2ccccn2)CC[C@@]13O
InChIInChI=1S/C28H34ClN3O3/c1-35-24-17-22-20(14-23(24)29)15-25-28(34)9-13-31(26(33)16-21-4-2-3-10-30-21)11-7-27(22,28)8-12-32(25)18-19-5-6-19/h2-4,10,14,17,19,25,34H,5-9,11-13,15-16,18H2,1H3/t25-,27+,28-/m1/s1
InChIKeyLKFJIETZJBRTRK-FPNNDXFKSA-N
MW496.05 g/mol
LogP3.62
Rot. Bonds5

About 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone

1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone (PubChem CID 172758871) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone
PubChem CID172758871
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone
SMILESCOc1cc2c(cc1Cl)C[C@H]1N(CC3CC3)CC[C@@]23CCN(C(=O)Cc2ccccn2)CC[C@@]13O
InChIInChI=1S/C28H34ClN3O3/c1-35-24-17-22-20(14-23(24)29)15-25-28(34)9-13-31(26(33)16-21-4-2-3-10-30-21)11-7-27(22,28)8-12-32(25)18-19-5-6-19/h2-4,10,14,17,19,25,34H,5-9,11-13,15-16,18H2,1H3/t25-,27+,28-/m1/s1
InChIKeyLKFJIETZJBRTRK-FPNNDXFKSA-N
XLogP3.62
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone with MolForge

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Related Compounds

[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 172851388
1-[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-4-isocyano-3-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-pyridin-2-ylethanone
CID 167423447
(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
tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate
CID 172783349
1-[(1S,5R,13R,18S)-9-bromo-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7,9,11(19)-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801206
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-15-(2-pyridin-2-ylacetyl)-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10-carboxamide
CID 156801207
(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)-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
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone (CID 172758871) is 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone is COc1cc2c(cc1Cl)C[C@H]1N(CC3CC3)CC[C@@]23CCN(C(=O)Cc2ccccn2)CC[C@@]13O.
What is the InChIKey of 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone?
The InChIKey is LKFJIETZJBRTRK-FPNNDXFKSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-35-24-17-22-20(14-23(24)29)15-25-28(34)9-13-31(26(33)16-21-4-2-3-10-30-21)11-7-27(22,28)8-12-32(25)18-19-5-6-19/h2-4,10,14,17,19,25,34H,5-9,11-13,15-16,18H2,1H3/t25-,27+,28-/m1/s1.
What are the key properties of 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone?
1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone has a molecular weight of 496.05 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 172758871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).