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

C26H31ClN4O8 — CID 91009590

IUPAC(4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NCNC(=O)CCl)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C26H31ClN4O8/c1-30(2)14-5-6-15(32)18-12(14)7-11-8-13-20(31(3)4)22(35)19(25(38)29-10-28-16(33)9-27)24(37)26(13,39)23(36)17(11)21(18)34/h5-6,11,13,17,19-20,32,39H,7-10H2,1-4H3,(H,28,33)(H,29,38)/t11-,13-,17?,19?,20-,26-/m0/s1
InChIKeyVCPASSCMAGDCOG-JXELXUGVSA-N
MW563.01 g/mol
LogP-1.12
Rot. Bonds6

About (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]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)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91009590) has the molecular formula C26H31ClN4O8 and a molecular weight of 563.01 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]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)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91009590
Molecular FormulaC26H31ClN4O8
Molecular Weight563.01 g/mol
Exact Mass562.18
IUPAC Name(4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NCNC(=O)CCl)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C26H31ClN4O8/c1-30(2)14-5-6-15(32)18-12(14)7-11-8-13-20(31(3)4)22(35)19(25(38)29-10-28-16(33)9-27)24(37)26(13,39)23(36)17(11)21(18)34/h5-6,11,13,17,19-20,32,39H,7-10H2,1-4H3,(H,28,33)(H,29,38)/t11-,13-,17?,19?,20-,26-/m0/s1
InChIKeyVCPASSCMAGDCOG-JXELXUGVSA-N
XLogP-1.12
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90718479
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91027871
(4R,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-4-(2-hydroxyethylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123519659
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90882994
(4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91444355
(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91164647
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90834549

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]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)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91009590) is (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]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)-N-[[(2-chloroacetyl)amino]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)-N-[[(2-chloroacetyl)amino]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)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NCNC(=O)CCl)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]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 VCPASSCMAGDCOG-JXELXUGVSA-N. The full InChI is InChI=1S/C26H31ClN4O8/c1-30(2)14-5-6-15(32)18-12(14)7-11-8-13-20(31(3)4)22(35)19(25(38)29-10-28-16(33)9-27)24(37)26(13,39)23(36)17(11)21(18)34/h5-6,11,13,17,19-20,32,39H,7-10H2,1-4H3,(H,28,33)(H,29,38)/t11-,13-,17?,19?,20-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]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)-N-[[(2-chloroacetyl)amino]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 563.01 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]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 91009590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).