(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H35N5O8S — CID 54708568

IUPAC(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2cnc(Nc3cc(N(C)C)c4c(c3O)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C5CC3C4)s2)cc1
InChIInChI=1S/C33H35N5O8S/c1-37(2)20-12-19(36-32-35-13-21(47-32)14-6-8-16(46-5)9-7-14)26(39)23-17(20)10-15-11-18-25(38(3)4)28(41)24(31(34)44)30(43)33(18,45)29(42)22(15)27(23)40/h6-9,12-13,15,18,25,39-40,43,45H,10-11H2,1-5H3,(H2,34,44)(H,35,36)/t15?,18?,25-,33-/m0/s1
InChIKeyRTQJFQXFRXNVQC-CTFVCTIKSA-N
MW661.74 g/mol
LogP2.91
Rot. Bonds7

About (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54708568) has the molecular formula C33H35N5O8S and a molecular weight of 661.74 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54708568
Molecular FormulaC33H35N5O8S
Molecular Weight661.74 g/mol
Exact Mass661.22
IUPAC Name(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2cnc(Nc3cc(N(C)C)c4c(c3O)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C5CC3C4)s2)cc1
InChIInChI=1S/C33H35N5O8S/c1-37(2)20-12-19(36-32-35-13-21(47-32)14-6-8-16(46-5)9-7-14)26(39)23-17(20)10-15-11-18-25(38(3)4)28(41)24(31(34)44)30(43)33(18,45)29(42)22(15)27(23)40/h6-9,12-13,15,18,25,39-40,43,45H,10-11H2,1-5H3,(H2,34,44)(H,35,36)/t15?,18?,25-,33-/m0/s1
InChIKeyRTQJFQXFRXNVQC-CTFVCTIKSA-N
XLogP2.91
TPSA198.78 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 52.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461322
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 68633810
9-[[4-(difluoromethoxy)phenyl]methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681115
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704423
(4S,12aR)-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721252
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681044
(4aR,5aR,12aS)-9-(benzylamino)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476327
(4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69200472
(4S)-9-[(2-bromoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69199942
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719088
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59725513

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54708568) is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(-c2cnc(Nc3cc(N(C)C)c4c(c3O)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C5CC3C4)s2)cc1.
What is the InChIKey of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RTQJFQXFRXNVQC-CTFVCTIKSA-N. The full InChI is InChI=1S/C33H35N5O8S/c1-37(2)20-12-19(36-32-35-13-21(47-32)14-6-8-16(46-5)9-7-14)26(39)23-17(20)10-15-11-18-25(38(3)4)28(41)24(31(34)44)30(43)33(18,45)29(42)22(15)27(23)40/h6-9,12-13,15,18,25,39-40,43,45H,10-11H2,1-5H3,(H2,34,44)(H,35,36)/t15?,18?,25-,33-/m0/s1.
What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 661.74 g/mol, XLogP of 2.91, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54708568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).