(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C35H43N5O7 — CID 90765805

IUPAC(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CN2CCN(Cc3ccccc3)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C35H43N5O7/c1-37(2)24-16-21(18-40-12-10-39(11-13-40)17-19-8-6-5-7-9-19)29(41)26-22(24)14-20-15-23-28(38(3)4)31(43)27(34(36)46)33(45)35(23,47)32(44)25(20)30(26)42/h5-9,16,20,23,25,27-28,41,47H,10-15,17-18H2,1-4H3,(H2,36,46)/t20-,23-,25?,27?,28-,35-/m0/s1
InChIKeyFJBDHWNRBSKDEF-UFRLRVSBSA-N
MW645.76 g/mol
LogP0.25
Rot. Bonds7

About (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90765805) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90765805
Molecular FormulaC35H43N5O7
Molecular Weight645.76 g/mol
Exact Mass645.32
IUPAC Name(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CN2CCN(Cc3ccccc3)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C35H43N5O7/c1-37(2)24-16-21(18-40-12-10-39(11-13-40)17-19-8-6-5-7-9-19)29(41)26-22(24)14-20-15-23-28(38(3)4)31(43)27(34(36)46)33(45)35(23,47)32(44)25(20)30(26)42/h5-9,16,20,23,25,27-28,41,47H,10-15,17-18H2,1-4H3,(H2,36,46)/t20-,23-,25?,27?,28-,35-/m0/s1
InChIKeyFJBDHWNRBSKDEF-UFRLRVSBSA-N
XLogP0.25
TPSA164.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91563421
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123494768
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91048990
(4aS,5aR,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91264581
(4S,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91220755
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91587820
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-phenylprop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91400169
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123977896
4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123426860
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91385065
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91417503

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90765805) is (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CN2CCN(Cc3ccccc3)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is FJBDHWNRBSKDEF-UFRLRVSBSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-37(2)24-16-21(18-40-12-10-39(11-13-40)17-19-8-6-5-7-9-19)29(41)26-22(24)14-20-15-23-28(38(3)4)31(43)27(34(36)46)33(45)35(23,47)32(44)25(20)30(26)42/h5-9,16,20,23,25,27-28,41,47H,10-15,17-18H2,1-4H3,(H2,36,46)/t20-,23-,25?,27?,28-,35-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 645.76 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90765805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).