(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H28N4O7 — CID 58647806

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2ccccn2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H28N4O7/c1-31(2)16-9-13(11-30-18-5-3-4-6-29-18)22(33)20-15(16)8-12-7-14-10-17(32)21(26(28)37)25(36)27(14,38)24(35)19(12)23(20)34/h3-6,9,12,14,33-34,36,38H,7-8,10-11H2,1-2H3,(H2,28,37)(H,29,30)/t12-,14+,27+/m1/s1
InChIKeyPQQFZQSYRPWKNW-AWNXRPDDSA-N
MW520.54 g/mol
LogP1.50
Rot. Bonds5

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647806) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647806
Molecular FormulaC27H28N4O7
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2ccccn2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H28N4O7/c1-31(2)16-9-13(11-30-18-5-3-4-6-29-18)22(33)20-15(16)8-12-7-14-10-17(32)21(26(28)37)25(36)27(14,38)24(35)19(12)23(20)34/h3-6,9,12,14,33-34,36,38H,7-8,10-11H2,1-2H3,(H2,28,37)(H,29,30)/t12-,14+,27+/m1/s1
InChIKeyPQQFZQSYRPWKNW-AWNXRPDDSA-N
XLogP1.50
TPSA186.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647806) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNc2ccccn2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PQQFZQSYRPWKNW-AWNXRPDDSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-31(2)16-9-13(11-30-18-5-3-4-6-29-18)22(33)20-15(16)8-12-7-14-10-17(32)21(26(28)37)25(36)27(14,38)24(35)19(12)23(20)34/h3-6,9,12,14,33-34,36,38H,7-8,10-11H2,1-2H3,(H2,28,37)(H,29,30)/t12-,14+,27+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 1.50, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).