(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

C30H36ClN5O3 — CID 87742141

IUPAC(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
SMILESCC(C)(C)c1ccnc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OC/C=C\CNc3cc(cc(Cl)n3)C(=O)N2)c1
InChIInChI=1S/C30H36ClN5O3/c1-30(2,3)22-9-11-33-23(17-22)18-32-19-26(37)25-14-20-7-6-8-24(13-20)39-12-5-4-10-34-28-16-21(29(38)35-25)15-27(31)36-28/h4-9,11,13,15-17,25-26,32,37H,10,12,14,18-19H2,1-3H3,(H,34,36)(H,35,38)/b5-4-/t25-,26+/m0/s1
InChIKeyJWJHXHIOINQCAJ-NYBFDSEZSA-N
MW550.10 g/mol
LogP4.28
Rot. Bonds5

About (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

(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 (PubChem CID 87742141) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87742141
Molecular FormulaC30H36ClN5O3
Molecular Weight550.10 g/mol
Exact Mass549.25
IUPAC Name(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
SMILESCC(C)(C)c1ccnc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OC/C=C\CNc3cc(cc(Cl)n3)C(=O)N2)c1
InChIInChI=1S/C30H36ClN5O3/c1-30(2,3)22-9-11-33-23(17-22)18-32-19-26(37)25-14-20-7-6-8-24(13-20)39-12-5-4-10-34-28-16-21(29(38)35-25)15-27(31)36-28/h4-9,11,13,15-17,25-26,32,37H,10,12,14,18-19H2,1-3H3,(H,34,36)(H,35,38)/b5-4-/t25-,26+/m0/s1
InChIKeyJWJHXHIOINQCAJ-NYBFDSEZSA-N
XLogP4.28
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccnc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OC/C=C\CNc3cc(cc(Cl)n3)C(=O)N2)c1.
What is the InChIKey of (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?
The InChIKey is JWJHXHIOINQCAJ-NYBFDSEZSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-30(2,3)22-9-11-33-23(17-22)18-32-19-26(37)25-14-20-7-6-8-24(13-20)39-12-5-4-10-34-28-16-21(29(38)35-25)15-27(31)36-28/h4-9,11,13,15-17,25-26,32,37H,10,12,14,18-19H2,1-3H3,(H,34,36)(H,35,38)/b5-4-/t25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.10 g/mol, XLogP of 4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87742141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).