(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C33H35N3O8 — CID 140505564

IUPAC(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-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(-c5ccc(NC(=O)C6CC6)cc5)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C33H35N3O8/c1-31-13-19-18(15-7-9-17(10-8-15)35-30(43)16-5-6-16)11-12-20(37)21(19)24(38)23(31)28(41)33(44)27(40)22(29(34)42)25(39)26(36(3)4)32(33,2)14-31/h7-12,16,26,37-38,40,44H,5-6,13-14H2,1-4H3,(H2,34,42)(H,35,43)/t26-,31+,32+,33-/m1/s1
InChIKeyWCPKVHYNHCXOTC-RVLOQZQWSA-N
MW601.66 g/mol
LogP2.76
Rot. Bonds5

About (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505564) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID140505564
Molecular FormulaC33H35N3O8
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC Name(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-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(-c5ccc(NC(=O)C6CC6)cc5)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C33H35N3O8/c1-31-13-19-18(15-7-9-17(10-8-15)35-30(43)16-5-6-16)11-12-20(37)21(19)24(38)23(31)28(41)33(44)27(40)22(29(34)42)25(39)26(36(3)4)32(33,2)14-31/h7-12,16,26,37-38,40,44H,5-6,13-14H2,1-4H3,(H2,34,42)(H,35,43)/t26-,31+,32+,33-/m1/s1
InChIKeyWCPKVHYNHCXOTC-RVLOQZQWSA-N
XLogP2.76
TPSA190.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505600
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505743
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506215
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505927
(4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505486
(4R,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476258
(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505693
2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid
CID 140505662
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505521
(4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505845
(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 163836968
CID 88935208
CID 88935208

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505564) is (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-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(-c5ccc(NC(=O)C6CC6)cc5)c4C[C@@]3(C)C[C@@]12C.
What is the InChIKey of (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is WCPKVHYNHCXOTC-RVLOQZQWSA-N. The full InChI is InChI=1S/C33H35N3O8/c1-31-13-19-18(15-7-9-17(10-8-15)35-30(43)16-5-6-16)11-12-20(37)21(19)24(38)23(31)28(41)33(44)27(40)22(29(34)42)25(39)26(36(3)4)32(33,2)14-31/h7-12,16,26,37-38,40,44H,5-6,13-14H2,1-4H3,(H2,34,42)(H,35,43)/t26-,31+,32+,33-/m1/s1.
What are the key properties of (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 601.66 g/mol, XLogP of 2.76, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).