(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H37ClN2O7 — CID 126598164

About (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126598164) has the molecular formula C30H37ClN2O7 and a molecular weight of 573.09 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126598164
• Molecular Formula: C30H37ClN2O7
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.23
• IUPAC Name: (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)(C)CCN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CC1
• InChI: InChI=1S/C30H37ClN2O7/c1-29(2,3)6-7-33(12-14-4-5-14)13-16-10-19(34)22-18(24(16)31)9-15-8-17-11-20(35)23(28(32)39)27(38)30(17,40)26(37)21(15)25(22)36/h10,14-15,17,34,36,38,40H,4-9,11-13H2,1-3H3,(H2,32,39)/t15?,17-,30-/m0/s1
• InChIKey: YOKQARZBIIQCOV-ZKARSKKDSA-N
• XLogP: 3.73
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126598164) is (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)(C)CCN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CC1.

What is the InChIKey of (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YOKQARZBIIQCOV-ZKARSKKDSA-N. The full InChI is InChI=1S/C30H37ClN2O7/c1-29(2,3)6-7-33(12-14-4-5-14)13-16-10-19(34)22-18(24(16)31)9-15-8-17-11-20(35)23(28(32)39)27(38)30(17,40)26(37)21(15)25(22)36/h10,14-15,17,34,36,38,40H,4-9,11-13H2,1-3H3,(H2,32,39)/t15?,17-,30-/m0/s1.

What are the key properties of (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 573.09 g/mol, XLogP of 3.73, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126598164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).