(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H46ClN5O9 — CID 70206078

IUPAC(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1COCCN1C(C(=O)Nc1c(O)c2c(c(N(C)C)c1Cl)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)(C)C
InChIInChI=1S/C34H46ClN5O9/c1-14-13-49-10-9-40(14)28(33(2,3)4)32(47)37-22-21(35)23(38(5)6)16-11-15-12-17-24(39(7)8)27(43)20(31(36)46)30(45)34(17,48)29(44)18(15)25(41)19(16)26(22)42/h14-15,17,24,28,41-42,45,48H,9-13H2,1-8H3,(H2,36,46)(H,37,47)/t14?,15?,17?,24-,28?,34-/m0/s1
InChIKeyLDMHWYXDGALRTJ-DMIUSASUSA-N
MW704.22 g/mol
LogP1.76
Rot. Bonds6

About (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70206078) has the molecular formula C34H46ClN5O9 and a molecular weight of 704.22 g/mol. Its IUPAC name is (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID70206078
Molecular FormulaC34H46ClN5O9
Molecular Weight704.22 g/mol
Exact Mass703.30
IUPAC Name(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1COCCN1C(C(=O)Nc1c(O)c2c(c(N(C)C)c1Cl)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)(C)C
InChIInChI=1S/C34H46ClN5O9/c1-14-13-49-10-9-40(14)28(33(2,3)4)32(47)37-22-21(35)23(38(5)6)16-11-15-12-17-24(39(7)8)27(43)20(31(36)46)30(45)34(17,48)29(44)18(15)25(41)19(16)26(22)42/h14-15,17,24,28,41-42,45,48H,9-13H2,1-8H3,(H2,36,46)(H,37,47)/t14?,15?,17?,24-,28?,34-/m0/s1
InChIKeyLDMHWYXDGALRTJ-DMIUSASUSA-N
XLogP1.76
TPSA206.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.22
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70206078) is (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1COCCN1C(C(=O)Nc1c(O)c2c(c(N(C)C)c1Cl)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)(C)C.
What is the InChIKey of (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LDMHWYXDGALRTJ-DMIUSASUSA-N. The full InChI is InChI=1S/C34H46ClN5O9/c1-14-13-49-10-9-40(14)28(33(2,3)4)32(47)37-22-21(35)23(38(5)6)16-11-15-12-17-24(39(7)8)27(43)20(31(36)46)30(45)34(17,48)29(44)18(15)25(41)19(16)26(22)42/h14-15,17,24,28,41-42,45,48H,9-13H2,1-8H3,(H2,36,46)(H,37,47)/t14?,15?,17?,24-,28?,34-/m0/s1.
What are the key properties of (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 704.22 g/mol, XLogP of 1.76, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-9-[[3,3-dimethyl-2-(3-methylmorpholin-4-yl)butanoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70206078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).