(3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one

C33H47N3O3 — CID 71726699

IUPAC(3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C33H47N3O3/c1-32(2,3)19-25-17-26-28(20-33(14-9-15-33)39-31(26)35-21-25)34-22-29(37)27-18-24-12-8-11-23(16-24)10-6-4-5-7-13-30(38)36-27/h8,11-12,16-17,21,27-29,34,37H,4-7,9-10,13-15,18-20,22H2,1-3H3,(H,36,38)/t27-,28-,29+/m0/s1
InChIKeyBZWOXVWMNGPFPN-YTCPBCGMSA-N
MW533.76 g/mol
LogP5.60
Rot. Bonds5

About (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one

(3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one (PubChem CID 71726699) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one
PubChem CID71726699
Molecular FormulaC33H47N3O3
Molecular Weight533.76 g/mol
Exact Mass533.36
IUPAC Name(3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C33H47N3O3/c1-32(2,3)19-25-17-26-28(20-33(14-9-15-33)39-31(26)35-21-25)34-22-29(37)27-18-24-12-8-11-23(16-24)10-6-4-5-7-13-30(38)36-27/h8,11-12,16-17,21,27-29,34,37H,4-7,9-10,13-15,18-20,22H2,1-3H3,(H,36,38)/t27-,28-,29+/m0/s1
InChIKeyBZWOXVWMNGPFPN-YTCPBCGMSA-N
XLogP5.60
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
The IUPAC name of (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one (CID 71726699) is (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one.
What is the SMILES notation for (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
The canonical SMILES for (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2.
What is the InChIKey of (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
The InChIKey is BZWOXVWMNGPFPN-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-32(2,3)19-25-17-26-28(20-33(14-9-15-33)39-31(26)35-21-25)34-22-29(37)27-18-24-12-8-11-23(16-24)10-6-4-5-7-13-30(38)36-27/h8,11-12,16-17,21,27-29,34,37H,4-7,9-10,13-15,18-20,22H2,1-3H3,(H,36,38)/t27-,28-,29+/m0/s1.
What are the key properties of (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
(3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one has a molecular weight of 533.76 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one is sourced from PubChem (CID 71726699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).