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

C32H42N4O7 — CID 67817243

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

(4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67817243) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67817243
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1c(CN(CC2CC2)C2CCC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C32H42N4O7/c1-34(2)25-17(14-36(13-15-8-9-15)18-6-5-7-18)12-21(37)23-19(25)10-16-11-20-26(35(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(16)27(23)38/h12,15-16,18,20,26,37-38,41,43H,5-11,13-14H2,1-4H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1
• InChIKey: GMDWTCCAMSLIEI-YKGIFYAISA-N
• XLogP: 1.79
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67817243) is (4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1c(CN(CC2CC2)C2CCC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is GMDWTCCAMSLIEI-YKGIFYAISA-N. The full InChI is InChI=1S/C32H42N4O7/c1-34(2)25-17(14-36(13-15-8-9-15)18-6-5-7-18)12-21(37)23-19(25)10-16-11-20-26(35(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(16)27(23)38/h12,15-16,18,20,26,37-38,41,43H,5-11,13-14H2,1-4H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1.

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

(4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67817243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).