(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H31N3O7 — CID 58461332

IUPAC(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(CCCc5ccc[nH]5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C28H31N3O7/c1-31(2)22-17-12-14-11-16-13(5-3-6-15-7-4-10-30-15)8-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h4,7-10,14,17,22,30,32-33,36,38H,3,5-6,11-12H2,1-2H3,(H2,29,37)/t14-,17-,22-,28-/m1/s1
InChIKeyUVICWTAFPSMXJM-CHAVJQNCSA-N
MW521.57 g/mol
LogP1.47
Rot. Bonds6

About (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461332) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461332
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(CCCc5ccc[nH]5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C28H31N3O7/c1-31(2)22-17-12-14-11-16-13(5-3-6-15-7-4-10-30-15)8-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h4,7-10,14,17,22,30,32-33,36,38H,3,5-6,11-12H2,1-2H3,(H2,29,37)/t14-,17-,22-,28-/m1/s1
InChIKeyUVICWTAFPSMXJM-CHAVJQNCSA-N
XLogP1.47
TPSA177.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54737256
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54737262
(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
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyridin-4-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56835888
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836887
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
(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-1-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
CID 54730291
(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
CID 90664940
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54679864
(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54729398
(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54729404
(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730288

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461332) is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(CCCc5ccc[nH]5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UVICWTAFPSMXJM-CHAVJQNCSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-31(2)22-17-12-14-11-16-13(5-3-6-15-7-4-10-30-15)8-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h4,7-10,14,17,22,30,32-33,36,38H,3,5-6,11-12H2,1-2H3,(H2,29,37)/t14-,17-,22-,28-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 1.47, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(1H-pyrrol-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).