(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

C31H39ClN4O4 — CID 87740971

IUPAC(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCOc1ccc2cc1OCCCCNc1cc(cc(Cl)n1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)C2
InChIInChI=1S/C31H39ClN4O4/c1-20(2)23-8-6-7-22(13-23)18-33-19-26(37)25-14-21-9-10-27(39-3)28(15-21)40-12-5-4-11-34-30-17-24(31(38)35-25)16-29(32)36-30/h6-10,13,15-17,20,25-26,33,37H,4-5,11-12,14,18-19H2,1-3H3,(H,34,36)(H,35,38)/t25-,26+/m0/s1
InChIKeyRHVUISYRCVSZAP-IZZNHLLZSA-N
MW567.13 g/mol
LogP4.94
Rot. Bonds7

About (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (PubChem CID 87740971) has the molecular formula C31H39ClN4O4 and a molecular weight of 567.13 g/mol. Its IUPAC name is (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.

Molecular Properties

Compound Name(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
PubChem CID87740971
Molecular FormulaC31H39ClN4O4
Molecular Weight567.13 g/mol
Exact Mass566.27
IUPAC Name(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCOc1ccc2cc1OCCCCNc1cc(cc(Cl)n1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)C2
InChIInChI=1S/C31H39ClN4O4/c1-20(2)23-8-6-7-22(13-23)18-33-19-26(37)25-14-21-9-10-27(39-3)28(15-21)40-12-5-4-11-34-30-17-24(31(38)35-25)16-29(32)36-30/h6-10,13,15-17,20,25-26,33,37H,4-5,11-12,14,18-19H2,1-3H3,(H,34,36)(H,35,38)/t25-,26+/m0/s1
InChIKeyRHVUISYRCVSZAP-IZZNHLLZSA-N
XLogP4.94
TPSA104.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.13
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224554
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225198
(4S,13Z)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 87402218
(S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-18-methoxy-15-methyl-3,15,17-triaza-tricyclo[14.3.1.1*6,10*]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224459
(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 87741735
(4S,13Z)-4-[(1R)-2-[(4-tert-butyl-2-pyridinyl)methylamino]-1-hydroxyethyl]-19-chloro-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 87742141
(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
CID 166612081
N-[4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide
CID 21085421
N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide
CID 57451595
N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide
CID 58802632
(4S,13E)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 67441984
(4S)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 67441986

Frequently Asked Questions

What is the IUPAC name of (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The IUPAC name of (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (CID 87740971) is (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.
What is the SMILES notation for (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The canonical SMILES for (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is COc1ccc2cc1OCCCCNc1cc(cc(Cl)n1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)C2.
What is the InChIKey of (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The InChIKey is RHVUISYRCVSZAP-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H39ClN4O4/c1-20(2)23-8-6-7-22(13-23)18-33-19-26(37)25-14-21-9-10-27(39-3)28(15-21)40-12-5-4-11-34-30-17-24(31(38)35-25)16-29(32)36-30/h6-10,13,15-17,20,25-26,33,37H,4-5,11-12,14,18-19H2,1-3H3,(H,34,36)(H,35,38)/t25-,26+/m0/s1.
What are the key properties of (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one has a molecular weight of 567.13 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methoxy-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is sourced from PubChem (CID 87740971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).