(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide

C34H33N7O6 — CID 59995130

IUPAC(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNc6cccnc6)cc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C34H33N7O6/c1-41(2)28-27(44)24(31(36)47)29(45)33(16-35)30(46)25-26(43)23-21(12-32(25,37)15-34(28,33)38)20(9-10-22(23)42)18-7-5-17(6-8-18)13-40-19-4-3-11-39-14-19/h3-11,14,28,40,42-43,45H,12-13,15,37-38H2,1-2H3,(H2,36,47)/t28-,32-,33+,34-/m1/s1
InChIKeyHOBYSGAZXXLISE-RAWUVJNISA-N
MW635.68 g/mol
LogP1.58
Rot. Bonds6

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995130) has the molecular formula C34H33N7O6 and a molecular weight of 635.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995130
Molecular FormulaC34H33N7O6
Molecular Weight635.68 g/mol
Exact Mass635.25
IUPAC Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNc6cccnc6)cc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C34H33N7O6/c1-41(2)28-27(44)24(31(36)47)29(45)33(16-35)30(46)25-26(43)23-21(12-32(25,37)15-34(28,33)38)20(9-10-22(23)42)18-7-5-17(6-8-18)13-40-19-4-3-11-39-14-19/h3-11,14,28,40,42-43,45H,12-13,15,37-38H2,1-2H3,(H2,36,47)/t28-,32-,33+,34-/m1/s1
InChIKeyHOBYSGAZXXLISE-RAWUVJNISA-N
XLogP1.58
TPSA241.91 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 51.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995164
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-fluoro-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995175
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995271
(4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995505
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995192
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995455
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethyl)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995208
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995273
methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
CID 59995088
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995291
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-hex-1-ynyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995074
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995130) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNc6cccnc6)cc5)c4C[C@@]3(N)C[C@@]12N.
What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is HOBYSGAZXXLISE-RAWUVJNISA-N. The full InChI is InChI=1S/C34H33N7O6/c1-41(2)28-27(44)24(31(36)47)29(45)33(16-35)30(46)25-26(43)23-21(12-32(25,37)15-34(28,33)38)20(9-10-22(23)42)18-7-5-17(6-8-18)13-40-19-4-3-11-39-14-19/h3-11,14,28,40,42-43,45H,12-13,15,37-38H2,1-2H3,(H2,36,47)/t28-,32-,33+,34-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 635.68 g/mol, XLogP of 1.58, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).