(4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H34ClN3O7 — CID 123340761

About (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123340761) has the molecular formula C29H34ClN3O7 and a molecular weight of 572.06 g/mol. Its IUPAC name is (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123340761
• Molecular Formula: C29H34ClN3O7
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.21
• IUPAC Name: (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cc(CN(CC5CC5)C5CC5)c(Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C29H34ClN3O7/c1-32(2)23-17-8-13-7-16-20(18(34)9-14(22(16)30)11-33(15-5-6-15)10-12-3-4-12)24(35)19(13)26(37)29(17,40)27(38)21(25(23)36)28(31)39/h9,12-13,15,17,19,21,23,34,40H,3-8,10-11H2,1-2H3,(H2,31,39)/t13-,17-,19?,21?,23-,29?/m0/s1
• InChIKey: BWMIALFSGPAKMR-LBLUUBSLSA-N
• XLogP: 0.89
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123340761) is (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cc(CN(CC5CC5)C5CC5)c(Cl)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is BWMIALFSGPAKMR-LBLUUBSLSA-N. The full InChI is InChI=1S/C29H34ClN3O7/c1-32(2)23-17-8-13-7-16-20(18(34)9-14(22(16)30)11-33(15-5-6-15)10-12-3-4-12)24(35)19(13)26(37)29(17,40)27(38)21(25(23)36)28(31)39/h9,12-13,15,17,19,21,23,34,40H,3-8,10-11H2,1-2H3,(H2,31,39)/t13-,17-,19?,21?,23-,29?/m0/s1.

What are the key properties of (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 572.06 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123340761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).