(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H37N5O7 — CID 90735859

IUPAC(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNCc2cccn2C)c(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)C1C2=O
InChIInChI=1S/C30H37N5O7/c1-33(2)19-11-15(12-32-13-16-7-6-8-35(16)5)24(36)21-17(19)9-14-10-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37/h6-8,11,14,18,20,22-23,32,36,42H,9-10,12-13H2,1-5H3,(H2,31,41)/t14-,18-,20?,22?,23-,30-/m0/s1
InChIKeyCORVVHKQMRPILX-SRXMHMBUSA-N
MW579.65 g/mol
LogP-0.44
Rot. Bonds7

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90735859) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90735859
Molecular FormulaC30H37N5O7
Molecular Weight579.65 g/mol
Exact Mass579.27
IUPAC Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNCc2cccn2C)c(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)C1C2=O
InChIInChI=1S/C30H37N5O7/c1-33(2)19-11-15(12-32-13-16-7-6-8-35(16)5)24(36)21-17(19)9-14-10-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37/h6-8,11,14,18,20,22-23,32,36,42H,9-10,12-13H2,1-5H3,(H2,31,41)/t14-,18-,20?,22?,23-,30-/m0/s1
InChIKeyCORVVHKQMRPILX-SRXMHMBUSA-N
XLogP-0.44
TPSA175.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 56950430
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90740683
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91032847
(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide
CID 91061032
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-3-carboxamide
CID 91080764
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 91171896
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91396079
(4aS,5aR,12aS)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91409455
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91485826
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91537153

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90735859) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CNCc2cccn2C)c(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)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is CORVVHKQMRPILX-SRXMHMBUSA-N. The full InChI is InChI=1S/C30H37N5O7/c1-33(2)19-11-15(12-32-13-16-7-6-8-35(16)5)24(36)21-17(19)9-14-10-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37/h6-8,11,14,18,20,22-23,32,36,42H,9-10,12-13H2,1-5H3,(H2,31,41)/t14-,18-,20?,22?,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 579.65 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90735859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).