(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H42ClN3O7 — CID 67816118

IUPAC(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-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)cc(CN(CCC(C)(C)C)CC5CC5)c(Cl)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H42ClN3O7/c1-31(2,3)8-9-36(13-15-6-7-15)14-17-12-20(37)22-18(24(17)33)10-16-11-19-25(35(4)5)27(39)23(30(34)42)29(41)32(19,43)28(40)21(16)26(22)38/h12,15-16,19,25,37-38,41,43H,6-11,13-14H2,1-5H3,(H2,34,42)/t16-,19-,25-,32-/m0/s1
InChIKeyIPQCMEGIVPZBKT-PDSQXGHHSA-N
MW616.16 g/mol
LogP3.27
Rot. Bonds8

About (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67816118) has the molecular formula C32H42ClN3O7 and a molecular weight of 616.16 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67816118
Molecular FormulaC32H42ClN3O7
Molecular Weight616.16 g/mol
Exact Mass615.27
IUPAC Name(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-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)cc(CN(CCC(C)(C)C)CC5CC5)c(Cl)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H42ClN3O7/c1-31(2,3)8-9-36(13-15-6-7-15)14-17-12-20(37)22-18(24(17)33)10-16-11-19-25(35(4)5)27(39)23(30(34)42)29(41)32(19,43)28(40)21(16)26(22)38/h12,15-16,19,25,37-38,41,43H,6-11,13-14H2,1-5H3,(H2,34,42)/t16-,19-,25-,32-/m0/s1
InChIKeyIPQCMEGIVPZBKT-PDSQXGHHSA-N
XLogP3.27
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.16
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813837
(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclohexylmethyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816092
(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598164
(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813433
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815993
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815606
(4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67819381
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(propyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814821
(4S,4aS,5aR,12aR)-7-chloro-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815682
(4S,4aS,5aR,12aR)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816943
(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817661
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816064

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67816118) is (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-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)cc(CN(CCC(C)(C)C)CC5CC5)c(Cl)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IPQCMEGIVPZBKT-PDSQXGHHSA-N. The full InChI is InChI=1S/C32H42ClN3O7/c1-31(2,3)8-9-36(13-15-6-7-15)14-17-12-20(37)22-18(24(17)33)10-16-11-19-25(35(4)5)27(39)23(30(34)42)29(41)32(19,43)28(40)21(16)26(22)38/h12,15-16,19,25,37-38,41,43H,6-11,13-14H2,1-5H3,(H2,34,42)/t16-,19-,25-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 616.16 g/mol, XLogP of 3.27, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67816118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).