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

C30H32N2O7 — CID 59068431

IUPAC(4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC5=CCCCC5)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C30H32N2O7/c1-31-29(38)23-26(35)24(32(2)3)19-14-17-13-18-16(10-9-15-7-5-4-6-8-15)11-12-20(33)22(18)25(34)21(17)27(36)30(19,39)28(23)37/h7,11-12,17,19,24,33-34,37,39H,4-6,8,13-14H2,1-3H3,(H,31,38)/t17-,19-,24-,30-/m0/s1
InChIKeyCPXDWVYHMXATNP-YVRDUFTPSA-N
MW532.59 g/mol
LogP2.08
Rot. Bonds2

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

(4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59068431) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59068431
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name(4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC5=CCCCC5)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C30H32N2O7/c1-31-29(38)23-26(35)24(32(2)3)19-14-17-13-18-16(10-9-15-7-5-4-6-8-15)11-12-20(33)22(18)25(34)21(17)27(36)30(19,39)28(23)37/h7,11-12,17,19,24,33-34,37,39H,4-6,8,13-14H2,1-3H3,(H,31,38)/t17-,19-,24-,30-/m0/s1
InChIKeyCPXDWVYHMXATNP-YVRDUFTPSA-N
XLogP2.08
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid
CID 54691894
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680972
(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461351
7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692031
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691938
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691932
(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632620
(4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475742
(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476180
(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676849
(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59984309
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691902

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59068431) is (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC5=CCCCC5)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CPXDWVYHMXATNP-YVRDUFTPSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-31-29(38)23-26(35)24(32(2)3)19-14-17-13-18-16(10-9-15-7-5-4-6-8-15)11-12-20(33)22(18)25(34)21(17)27(36)30(19,39)28(23)37/h7,11-12,17,19,24,33-34,37,39H,4-6,8,13-14H2,1-3H3,(H,31,38)/t17-,19-,24-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 2.08, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59068431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).