(12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione

C36H46N4O4 — CID 73356659

IUPAC(12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C36H46N4O4/c1-35(2,3)19-26-17-28-30(20-36(13-7-14-36)44-34(28)38-21-26)37-22-31(41)29-18-25-10-6-9-24(16-25)8-4-5-15-40-23-27(33(43)39-29)11-12-32(40)42/h6,9-12,16-17,21,23,29-31,37,41H,4-5,7-8,13-15,18-20,22H2,1-3H3,(H,39,43)/t29-,30-,31+/m0/s1
InChIKeyBLWNAMGVEGTJBM-RWSKJCERSA-N
MW598.79 g/mol
LogP4.91
Rot. Bonds5

About (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione

(12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione (PubChem CID 73356659) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione.

Molecular Properties

Compound Name(12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
PubChem CID73356659
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name(12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C36H46N4O4/c1-35(2,3)19-26-17-28-30(20-36(13-7-14-36)44-34(28)38-21-26)37-22-31(41)29-18-25-10-6-9-24(16-25)8-4-5-15-40-23-27(33(43)39-29)11-12-32(40)42/h6,9-12,16-17,21,23,29-31,37,41H,4-5,7-8,13-15,18-20,22H2,1-3H3,(H,39,43)/t29-,30-,31+/m0/s1
InChIKeyBLWNAMGVEGTJBM-RWSKJCERSA-N
XLogP4.91
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione?
The IUPAC name of (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione (CID 73356659) is (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione.
What is the SMILES notation for (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione?
The canonical SMILES for (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2.
What is the InChIKey of (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione?
The InChIKey is BLWNAMGVEGTJBM-RWSKJCERSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-35(2,3)19-26-17-28-30(20-36(13-7-14-36)44-34(28)38-21-26)37-22-31(41)29-18-25-10-6-9-24(16-25)8-4-5-15-40-23-27(33(43)39-29)11-12-32(40)42/h6,9-12,16-17,21,23,29-31,37,41H,4-5,7-8,13-15,18-20,22H2,1-3H3,(H,39,43)/t29-,30-,31+/m0/s1.
What are the key properties of (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione?
(12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione has a molecular weight of 598.79 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[(1R)-2-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione is sourced from PubChem (CID 73356659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).