7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide

C32H41ClN3O6- — CID 136619253

IUPAC7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)C([C-](C)C)C2(C)CC3Cc4c(Cl)c(CN5C(C)CCC5C)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C32H41ClN3O6/c1-14(2)24-27(39)23(30(35)40)28(34)32(42-7)29(41-6)21-17(12-31(24,32)5)10-19-22(26(21)38)20(37)11-18(25(19)33)13-36-15(3)8-9-16(36)4/h11,15-17,24,34,37,39H,8-10,12-13H2,1-7H3,(H2,35,40)/q-1/b34-28+
InChIKeyHZTRIDAUFKLCOW-CDSHQWRTSA-N
MW599.15 g/mol
LogP5.03
Rot. Bonds6

About 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide

7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 136619253) has the molecular formula C32H41ClN3O6- and a molecular weight of 599.15 g/mol. Its IUPAC name is 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide
PubChem CID136619253
Molecular FormulaC32H41ClN3O6-
Molecular Weight599.15 g/mol
Exact Mass598.27
IUPAC Name7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)C([C-](C)C)C2(C)CC3Cc4c(Cl)c(CN5C(C)CCC5C)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C32H41ClN3O6/c1-14(2)24-27(39)23(30(35)40)28(34)32(42-7)29(41-6)21-17(12-31(24,32)5)10-19-22(26(21)38)20(37)11-18(25(19)33)13-36-15(3)8-9-16(36)4/h11,15-17,24,34,37,39H,8-10,12-13H2,1-7H3,(H2,35,40)/q-1/b34-28+
InChIKeyHZTRIDAUFKLCOW-CDSHQWRTSA-N
XLogP5.03
TPSA146.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.15
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103816
(Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide
CID 126663699
7-chloro-4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-8-[[methyl-(1-methylcyclobutyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91098649
(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598138
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816113
(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335853
(4S,4aS,5aR,12aR)-7-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,10,11,12a-tetrahydroxy-4-(methanesulfonamido)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167336028
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123330531
8-[[cyclobutylmethyl(methyl)amino]methyl]-4-(dimethylamino)-10-hydroxy-1-imino-7,12,12a-trimethoxy-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91601732
(3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide
CID 126663847
(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596519
(4S,4aS,5aR,12aR)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816943

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 136619253) is 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)C([C-](C)C)C2(C)CC3Cc4c(Cl)c(CN5C(C)CCC5C)cc(O)c4C(=O)C3=C(OC)C12OC.
What is the InChIKey of 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is HZTRIDAUFKLCOW-CDSHQWRTSA-N. The full InChI is InChI=1S/C32H41ClN3O6/c1-14(2)24-27(39)23(30(35)40)28(34)32(42-7)29(41-6)21-17(12-31(24,32)5)10-19-22(26(21)38)20(37)11-18(25(19)33)13-36-15(3)8-9-16(36)4/h11,15-17,24,34,37,39H,8-10,12-13H2,1-7H3,(H2,35,40)/q-1/b34-28+.
What are the key properties of 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 599.15 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 136619253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).