N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide

C30H32N4O8 — CID 10188325

IUPACN-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCCc1cc(CNC(=O)c2cccnc2)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/C30H32N4O8/c1-4-13-8-16(12-33-29(41)14-6-5-7-32-11-14)23(35)20-17(13)9-15-10-18-22(34(2)3)25(37)21(28(31)40)27(39)30(18,42)26(38)19(15)24(20)36/h5-8,11,15,18-19,21-22,35,42H,4,9-10,12H2,1-3H3,(H2,31,40)(H,33,41)/t15-,18-,19?,21?,22-,30-/m0/s1
InChIKeyUOEQFYQLKTZCHX-ZFQLTVPGSA-N
MW576.61 g/mol
LogP-0.25
Rot. Bonds6

About N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide

N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 10188325) has the molecular formula C30H32N4O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID10188325
Molecular FormulaC30H32N4O8
Molecular Weight576.61 g/mol
Exact Mass576.22
IUPAC NameN-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCCc1cc(CNC(=O)c2cccnc2)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/C30H32N4O8/c1-4-13-8-16(12-33-29(41)14-6-5-7-32-11-14)23(35)20-17(13)9-15-10-18-22(34(2)3)25(37)21(28(31)40)27(39)30(18,42)26(38)19(15)24(20)36/h5-8,11,15,18-19,21-22,35,42H,4,9-10,12H2,1-3H3,(H2,31,40)(H,33,41)/t15-,18-,19?,21?,22-,30-/m0/s1
InChIKeyUOEQFYQLKTZCHX-ZFQLTVPGSA-N
XLogP-0.25
TPSA197.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

Nicotinamide der.
CID 54712675
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734167
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]pyridine-3-carboxamide
CID 56950148
N-[(E)-1-[(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-2-yl]ethylideneamino]pyridine-3-carboxamide;hydrochloride
CID 136498819
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741332
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60119851
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoropyridin-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60120040
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60120432
(4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60120538
4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 76215336
(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
(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029

Frequently Asked Questions

What is the IUPAC name of N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide (CID 10188325) is N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide is CCc1cc(CNC(=O)c2cccnc2)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 N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is UOEQFYQLKTZCHX-ZFQLTVPGSA-N. The full InChI is InChI=1S/C30H32N4O8/c1-4-13-8-16(12-33-29(41)14-6-5-7-32-11-14)23(35)20-17(13)9-15-10-18-22(34(2)3)25(37)21(28(31)40)27(39)30(18,42)26(38)19(15)24(20)36/h5-8,11,15,18-19,21-22,35,42H,4,9-10,12H2,1-3H3,(H2,31,40)(H,33,41)/t15-,18-,19?,21?,22-,30-/m0/s1.
What are the key properties of N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 576.61 g/mol, XLogP of -0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10188325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).