(4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H34BrClN4O8 — CID 57319925

IUPAC(4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1c(Cl)c(NC(=O)C(Br)C2CCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H34BrClN4O8/c1-34(2)20-12-8-11-9-13-21(35(3)4)24(38)16(27(32)41)26(40)29(13,43)25(39)14(11)22(36)15(12)23(37)19(18(20)31)33-28(42)17(30)10-6-5-7-10/h10-11,13-14,16-17,21,37,43H,5-9H2,1-4H3,(H2,32,41)(H,33,42)/t11?,13?,14?,16?,17?,21-,29-/m0/s1
InChIKeyHLEGLGJNXJZCDR-USGRZXTISA-N
MW681.97 g/mol
LogP1.09
Rot. Bonds6

About (4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57319925) has the molecular formula C29H34BrClN4O8 and a molecular weight of 681.97 g/mol. Its IUPAC name is (4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-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,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57319925
Molecular FormulaC29H34BrClN4O8
Molecular Weight681.97 g/mol
Exact Mass680.12
IUPAC Name(4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1c(Cl)c(NC(=O)C(Br)C2CCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H34BrClN4O8/c1-34(2)20-12-8-11-9-13-21(35(3)4)24(38)16(27(32)41)26(40)29(13,43)25(39)14(11)22(36)15(12)23(37)19(18(20)31)33-28(42)17(30)10-6-5-7-10/h10-11,13-14,16-17,21,37,43H,5-9H2,1-4H3,(H2,32,41)(H,33,42)/t11?,13?,14?,16?,17?,21-,29-/m0/s1
InChIKeyHLEGLGJNXJZCDR-USGRZXTISA-N
XLogP1.09
TPSA187.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.97
LogP ≤ 51.09
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': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56994294
8-chloro-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57306885
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CID 57245253
(4S,12aS)-9-[[2-bromo-2-(furan-2-yl)propanoyl]amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57097579
(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide
CID 123598013
(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123370787
(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123767352
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57013754
(4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90979072
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033
(4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123813593

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-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,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57319925) is (4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-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,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-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,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1c(Cl)c(NC(=O)C(Br)C2CCC2)c(O)c2c1CC1CC3[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,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is HLEGLGJNXJZCDR-USGRZXTISA-N. The full InChI is InChI=1S/C29H34BrClN4O8/c1-34(2)20-12-8-11-9-13-21(35(3)4)24(38)16(27(32)41)26(40)29(13,43)25(39)14(11)22(36)15(12)23(37)19(18(20)31)33-28(42)17(30)10-6-5-7-10/h10-11,13-14,16-17,21,37,43H,5-9H2,1-4H3,(H2,32,41)(H,33,42)/t11?,13?,14?,16?,17?,21-,29-/m0/s1.
What are the key properties of (4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-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 681.97 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-9-[(2-bromo-2-cyclobutylacetyl)amino]-8-chloro-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 57319925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).