(4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H39N5O7 — CID 123277042

IUPAC(4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(Cn2cnc(C(C)(C)C)c2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H39N5O7/c1-30(2,3)19-12-36(13-33-19)11-15-10-18(34(4)5)16-8-14-9-17-23(35(6)7)26(39)22(29(32)42)28(41)31(17,43)27(40)20(14)25(38)21(16)24(15)37/h10,12-14,17,20,22-23,37,43H,8-9,11H2,1-7H3,(H2,32,42)/t14-,17-,20?,22?,23?,31-/m0/s1
InChIKeySLRHPVZATCVQTH-LZKQYEOMSA-N
MW593.68 g/mol
LogP0.48
Rot. Bonds5

About (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123277042) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123277042
Molecular FormulaC31H39N5O7
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Name(4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(Cn2cnc(C(C)(C)C)c2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H39N5O7/c1-30(2,3)19-12-36(13-33-19)11-15-10-18(34(4)5)16-8-14-9-17-23(35(6)7)26(39)22(29(32)42)28(41)31(17,43)27(40)20(14)25(38)21(16)24(15)37/h10,12-14,17,20,22-23,37,43H,8-9,11H2,1-7H3,(H2,32,42)/t14-,17-,20?,22?,23?,31-/m0/s1
InChIKeySLRHPVZATCVQTH-LZKQYEOMSA-N
XLogP0.48
TPSA176.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123277042) is (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(Cn2cnc(C(C)(C)C)c2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is SLRHPVZATCVQTH-LZKQYEOMSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-30(2,3)19-12-36(13-33-19)11-15-10-18(34(4)5)16-8-14-9-17-23(35(6)7)26(39)22(29(32)42)28(41)31(17,43)27(40)20(14)25(38)21(16)24(15)37/h10,12-14,17,20,22-23,37,43H,8-9,11H2,1-7H3,(H2,32,42)/t14-,17-,20?,22?,23?,31-/m0/s1.
What are the key properties of (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123277042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).