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

C29H33N3O7 — CID 58461146

IUPAC(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-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(CCCc5cccn5C)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C29H33N3O7/c1-31(2)23-18-13-15-12-17-14(6-4-7-16-8-5-11-32(16)3)9-10-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(30)38/h5,8-11,15,18,23,33-34,37,39H,4,6-7,12-13H2,1-3H3,(H2,30,38)/t15-,18-,23-,29-/m1/s1
InChIKeyUQGNIBSMAYMHHV-JBWWHQAHSA-N
MW535.60 g/mol
LogP1.48
Rot. Bonds6

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

(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461146) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461146
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-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(CCCc5cccn5C)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C29H33N3O7/c1-31(2)23-18-13-15-12-17-14(6-4-7-16-8-5-11-32(16)3)9-10-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(30)38/h5,8-11,15,18,23,33-34,37,39H,4,6-7,12-13H2,1-3H3,(H2,30,38)/t15-,18-,23-,29-/m1/s1
InChIKeyUQGNIBSMAYMHHV-JBWWHQAHSA-N
XLogP1.48
TPSA166.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-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-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
CID 54730287
(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-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
CID 90664434
(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
INH & Minocycline
CID 54686365
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461146) is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-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-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-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(CCCc5cccn5C)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UQGNIBSMAYMHHV-JBWWHQAHSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-31(2)23-18-13-15-12-17-14(6-4-7-16-8-5-11-32(16)3)9-10-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(30)38/h5,8-11,15,18,23,33-34,37,39H,4,6-7,12-13H2,1-3H3,(H2,30,38)/t15-,18-,23-,29-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).