(4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H40N4O7 — CID 69469685

IUPAC(4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC3CCN(Cc4ccccc4)CC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C34H40N4O7/c1-17-20-9-10-23(36-19-11-13-38(14-12-19)16-18-7-5-4-6-8-18)28(39)24(20)29(40)25-21(17)15-22-27(37(2)3)30(41)26(33(35)44)32(43)34(22,45)31(25)42/h4-10,17,19,21-22,27,36,39-40,43,45H,11-16H2,1-3H3,(H2,35,44)/t17-,21+,22-,27-,34-/m0/s1
InChIKeyFLLAMLHRYCUOFE-FTBHGYLNSA-N
MW616.72 g/mol
LogP2.60
Rot. Bonds6

About (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 69469685) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID69469685
Molecular FormulaC34H40N4O7
Molecular Weight616.72 g/mol
Exact Mass616.29
IUPAC Name(4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC3CCN(Cc4ccccc4)CC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C34H40N4O7/c1-17-20-9-10-23(36-19-11-13-38(14-12-19)16-18-7-5-4-6-8-18)28(39)24(20)29(40)25-21(17)15-22-27(37(2)3)30(41)26(33(35)44)32(43)34(22,45)31(25)42/h4-10,17,19,21-22,27,36,39-40,43,45H,11-16H2,1-3H3,(H2,35,44)/t17-,21+,22-,27-,34-/m0/s1
InChIKeyFLLAMLHRYCUOFE-FTBHGYLNSA-N
XLogP2.60
TPSA176.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158860436
9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504977
(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59292998
N-[(6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-benzylazetidine-3-carboxamide
CID 71025030
(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59331793
(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59293030
(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
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648186
(4S,12aR)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550805
9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54704038
(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475980

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 69469685) is (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC3CCN(Cc4ccccc4)CC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21.
What is the InChIKey of (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FLLAMLHRYCUOFE-FTBHGYLNSA-N. The full InChI is InChI=1S/C34H40N4O7/c1-17-20-9-10-23(36-19-11-13-38(14-12-19)16-18-7-5-4-6-8-18)28(39)24(20)29(40)25-21(17)15-22-27(37(2)3)30(41)26(33(35)44)32(43)34(22,45)31(25)42/h4-10,17,19,21-22,27,36,39-40,43,45H,11-16H2,1-3H3,(H2,35,44)/t17-,21+,22-,27-,34-/m0/s1.
What are the key properties of (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 616.72 g/mol, XLogP of 2.60, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 69469685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).