(12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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

C34H41N3O4 — CID 71581445

IUPAC(12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/t28-,29-,30+/m0/s1
InChIKeyLCSGKLXXIKDHLA-OIFRRMEBSA-N
MW555.72 g/mol
LogP4.49
Rot. Bonds5

About (12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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-ethylspiro[3,4-dihydrochromene-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 71581445) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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-ethylspiro[3,4-dihydrochromene-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 CID71581445
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name(12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/t28-,29-,30+/m0/s1
InChIKeyLCSGKLXXIKDHLA-OIFRRMEBSA-N
XLogP4.49
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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-ethylspiro[3,4-dihydrochromene-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 71581445) is (12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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-ethylspiro[3,4-dihydrochromene-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-ethylspiro[3,4-dihydrochromene-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 CCc1ccc2c(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-ethylspiro[3,4-dihydrochromene-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 LCSGKLXXIKDHLA-OIFRRMEBSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/t28-,29-,30+/m0/s1.
What are the key properties of (12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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-ethylspiro[3,4-dihydrochromene-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 555.72 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-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 71581445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).