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

C33H46N4O7 — CID 67817702

IUPAC(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(Cc1cc(O)c2c(c1N(C)C)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CCCCCC1
InChIInChI=1S/C33H46N4O7/c1-35(2)26-19(16-37(5)15-17-10-8-6-7-9-11-17)14-22(38)24-20(26)12-18-13-21-27(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39/h14,17-18,21,27,38-39,42,44H,6-13,15-16H2,1-5H3,(H2,34,43)/t18-,21-,27-,33-/m0/s1
InChIKeyMNXNRXYQPVFFQP-MQKOLEJSSA-N
MW610.75 g/mol
LogP2.43
Rot. Bonds7

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

(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67817702) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(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)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67817702
Molecular FormulaC33H46N4O7
Molecular Weight610.75 g/mol
Exact Mass610.34
IUPAC Name(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(Cc1cc(O)c2c(c1N(C)C)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CCCCCC1
InChIInChI=1S/C33H46N4O7/c1-35(2)26-19(16-37(5)15-17-10-8-6-7-9-11-17)14-22(38)24-20(26)12-18-13-21-27(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39/h14,17-18,21,27,38-39,42,44H,6-13,15-16H2,1-5H3,(H2,34,43)/t18-,21-,27-,33-/m0/s1
InChIKeyMNXNRXYQPVFFQP-MQKOLEJSSA-N
XLogP2.43
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(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)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817337
(4S,4aS,5aR,12aR)-8-[[cyclobutyl(cyclopropylmethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817243
(4S,4aS,5aR,12aR)-8-[[butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67818679
(4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride
CID 72712384
(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
(4S,4aS,5aR,12aR)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816619
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814844
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814652
(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817282
(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)-8-[[cyclohexyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813112
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813276

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(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)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67817702) is (4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(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)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(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)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(Cc1cc(O)c2c(c1N(C)C)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CCCCCC1.
What is the InChIKey of (4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MNXNRXYQPVFFQP-MQKOLEJSSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-35(2)26-19(16-37(5)15-17-10-8-6-7-9-11-17)14-22(38)24-20(26)12-18-13-21-27(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39/h14,17-18,21,27,38-39,42,44H,6-13,15-16H2,1-5H3,(H2,34,43)/t18-,21-,27-,33-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 610.75 g/mol, XLogP of 2.43, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67817702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).