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

C27H30N4O7 — CID 58632635

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-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(CNCc5ccc[nH]5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H30N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,21,29-30,32-33,36,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,21-,27-/m0/s1
InChIKeyDWYQSCJEVLWGHW-YUYJFYAFSA-N
MW522.56 g/mol
LogP0.58
Rot. Bonds6

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58632635) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58632635
Molecular FormulaC27H30N4O7
Molecular Weight522.56 g/mol
Exact Mass522.21
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-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(CNCc5ccc[nH]5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H30N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,21,29-30,32-33,36,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,21-,27-/m0/s1
InChIKeyDWYQSCJEVLWGHW-YUYJFYAFSA-N
XLogP0.58
TPSA189.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 50.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)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 (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58632635) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-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(CNCc5ccc[nH]5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DWYQSCJEVLWGHW-YUYJFYAFSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,21,29-30,32-33,36,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,21-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 0.58, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58632635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).