(11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione

C35H44N4O4 — CID 71726820

IUPAC(11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C35H44N4O4/c1-34(2,3)18-25-16-27-29(19-35(12-6-13-35)43-33(27)37-20-25)36-21-30(40)28-17-24-8-4-7-23(15-24)9-5-14-39-22-26(32(42)38-28)10-11-31(39)41/h4,7-8,10-11,15-16,20,22,28-30,36,40H,5-6,9,12-14,17-19,21H2,1-3H3,(H,38,42)/t28-,29-,30+/m0/s1
InChIKeyLKMMYWNVZOCACV-OIFRRMEBSA-N
MW584.76 g/mol
LogP4.52
Rot. Bonds5

About (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione

(11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione (PubChem CID 71726820) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione.

Molecular Properties

Compound Name(11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione
PubChem CID71726820
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Name(11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C35H44N4O4/c1-34(2,3)18-25-16-27-29(19-35(12-6-13-35)43-33(27)37-20-25)36-21-30(40)28-17-24-8-4-7-23(15-24)9-5-14-39-22-26(32(42)38-28)10-11-31(39)41/h4,7-8,10-11,15-16,20,22,28-30,36,40H,5-6,9,12-14,17-19,21H2,1-3H3,(H,38,42)/t28-,29-,30+/m0/s1
InChIKeyLKMMYWNVZOCACV-OIFRRMEBSA-N
XLogP4.52
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione?
The IUPAC name of (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione (CID 71726820) is (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione.
What is the SMILES notation for (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione?
The canonical SMILES for (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2.
What is the InChIKey of (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione?
The InChIKey is LKMMYWNVZOCACV-OIFRRMEBSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-34(2,3)18-25-16-27-29(19-35(12-6-13-35)43-33(27)37-20-25)36-21-30(40)28-17-24-8-4-7-23(15-24)9-5-14-39-22-26(32(42)38-28)10-11-31(39)41/h4,7-8,10-11,15-16,20,22,28-30,36,40H,5-6,9,12-14,17-19,21H2,1-3H3,(H,38,42)/t28-,29-,30+/m0/s1.
What are the key properties of (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione?
(11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione has a molecular weight of 584.76 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,12-diazatricyclo[12.3.1.15,9]nonadeca-5(19),6,8,14(18),15-pentaene-13,17-dione is sourced from PubChem (CID 71726820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).