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

C27H30BrN3O4 — CID 156801206

IUPAC1-[(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
SMILESO=C(Cc1ccccn1)N1CC[C@@]2(O)[C@H]3Cc4cc(Br)c(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](C1)O5
InChIInChI=1S/C27H30BrN3O4/c28-19-11-17-12-20-27(34)7-10-31(22(32)13-18-3-1-2-8-29-18)15-21-26(27,23(17)25(35-21)24(19)33)6-9-30(20)14-16-4-5-16/h1-3,8,11,16,20-21,33-34H,4-7,9-10,12-15H2/t20-,21+,26-,27-/m1/s1
InChIKeyYWWZXDJQXORRHN-SJRZMVRYSA-N
MW540.46 g/mol
LogP2.80
Rot. Bonds4

About 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

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 (PubChem CID 156801206) has the molecular formula C27H30BrN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID156801206
Molecular FormulaC27H30BrN3O4
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Name1-[(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
SMILESO=C(Cc1ccccn1)N1CC[C@@]2(O)[C@H]3Cc4cc(Br)c(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](C1)O5
InChIInChI=1S/C27H30BrN3O4/c28-19-11-17-12-20-27(34)7-10-31(22(32)13-18-3-1-2-8-29-18)15-21-26(27,23(17)25(35-21)24(19)33)6-9-30(20)14-16-4-5-16/h1-3,8,11,16,20-21,33-34H,4-7,9-10,12-15H2/t20-,21+,26-,27-/m1/s1
InChIKeyYWWZXDJQXORRHN-SJRZMVRYSA-N
XLogP2.80
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
1-[(1S,5R,13R,18S)-4-benzyl-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801189
2-chloro-1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]ethanone
CID 156801162
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(2H-indazol-3-yl)ethanone
CID 156801200
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
CID 156801238
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801134
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
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
[(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
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-15-[2-(2H-indazol-3-yl)ethyl]-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10,18-diol
CID 156801146
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-isoquinolin-3-ylpropanamide
CID 86581029
N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
CID 59934075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccccn1)N1CC[C@@]2(O)[C@H]3Cc4cc(Br)c(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](C1)O5.
What is the InChIKey of 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?
The InChIKey is YWWZXDJQXORRHN-SJRZMVRYSA-N. The full InChI is InChI=1S/C27H30BrN3O4/c28-19-11-17-12-20-27(34)7-10-31(22(32)13-18-3-1-2-8-29-18)15-21-26(27,23(17)25(35-21)24(19)33)6-9-30(20)14-16-4-5-16/h1-3,8,11,16,20-21,33-34H,4-7,9-10,12-15H2/t20-,21+,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156801206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).