(10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

C30H43ClN4O3 — CID 87598576

IUPAC(10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCC(C)c1ccnc(C2(NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCOc4cc(cc(Cl)n4)C(=O)N3)CC2)c1
InChIInChI=1S/C30H43ClN4O3/c1-20(2)22-10-13-32-26(16-22)30(11-12-30)33-19-25(36)24-15-21(3)9-7-5-4-6-8-14-38-28-18-23(29(37)34-24)17-27(31)35-28/h10,13,16-18,20-21,24-25,33,36H,4-9,11-12,14-15,19H2,1-3H3,(H,34,37)/t21-,24+,25-/m1/s1
InChIKeyNFWAKONHGULIBA-IEZKXTBUSA-N
MW543.15 g/mol
LogP5.75
Rot. Bonds6

About (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

(10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (PubChem CID 87598576) has the molecular formula C30H43ClN4O3 and a molecular weight of 543.15 g/mol. Its IUPAC name is (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.

Molecular Properties

Compound Name(10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
PubChem CID87598576
Molecular FormulaC30H43ClN4O3
Molecular Weight543.15 g/mol
Exact Mass542.30
IUPAC Name(10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCC(C)c1ccnc(C2(NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCOc4cc(cc(Cl)n4)C(=O)N3)CC2)c1
InChIInChI=1S/C30H43ClN4O3/c1-20(2)22-10-13-32-26(16-22)30(11-12-30)33-19-25(36)24-15-21(3)9-7-5-4-6-8-14-38-28-18-23(29(37)34-24)17-27(31)35-28/h10,13,16-18,20-21,24-25,33,36H,4-9,11-12,14-15,19H2,1-3H3,(H,34,37)/t21-,24+,25-/m1/s1
InChIKeyNFWAKONHGULIBA-IEZKXTBUSA-N
XLogP5.75
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.15
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The IUPAC name of (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (CID 87598576) is (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.
What is the SMILES notation for (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The canonical SMILES for (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is CC(C)c1ccnc(C2(NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCOc4cc(cc(Cl)n4)C(=O)N3)CC2)c1.
What is the InChIKey of (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The InChIKey is NFWAKONHGULIBA-IEZKXTBUSA-N. The full InChI is InChI=1S/C30H43ClN4O3/c1-20(2)22-10-13-32-26(16-22)30(11-12-30)33-19-25(36)24-15-21(3)9-7-5-4-6-8-14-38-28-18-23(29(37)34-24)17-27(31)35-28/h10,13,16-18,20-21,24-25,33,36H,4-9,11-12,14-15,19H2,1-3H3,(H,34,37)/t21-,24+,25-/m1/s1.
What are the key properties of (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
(10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one has a molecular weight of 543.15 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12S)-17-chloro-12-[(1R)-1-hydroxy-2-[[1-(4-propan-2-yl-2-pyridinyl)cyclopropyl]amino]ethyl]-10-methyl-2-oxa-13,18-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is sourced from PubChem (CID 87598576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).