(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide

C30H39N3O5 — CID 71104141

IUPAC(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
SMILESCC(C)c1cc(CN2CC=CCC2)c(O)c2c1CC1CC3C(CC(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H39N3O5/c1-15(2)18-12-17(14-33-8-6-5-7-9-33)26(34)24-19(18)10-16-11-20-21(27(35)23(16)29(24)37)13-22(30(31)38)28(36)25(20)32(3)4/h5-6,12,15-16,20-21,25,34,36-37H,7-11,13-14H2,1-4H3,(H2,31,38)/t16?,20?,21?,25-/m0/s1
InChIKeyWZPYCMUBARQRCS-PKDLHMLKSA-N
MW521.66 g/mol
LogP3.56
Rot. Bonds5

About (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide

(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide (PubChem CID 71104141) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
PubChem CID71104141
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
SMILESCC(C)c1cc(CN2CC=CCC2)c(O)c2c1CC1CC3C(CC(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H39N3O5/c1-15(2)18-12-17(14-33-8-6-5-7-9-33)26(34)24-19(18)10-16-11-20-21(27(35)23(16)29(24)37)13-22(30(31)38)28(36)25(20)32(3)4/h5-6,12,15-16,20-21,25,34,36-37H,7-11,13-14H2,1-4H3,(H2,31,38)/t16?,20?,21?,25-/m0/s1
InChIKeyWZPYCMUBARQRCS-PKDLHMLKSA-N
XLogP3.56
TPSA127.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91305339
(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
CID 71104309
(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89278681
(4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67522906
9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162556992
9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722864
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790813
(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796955
dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate
CID 140505761
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886

Frequently Asked Questions

What is the IUPAC name of (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The IUPAC name of (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide (CID 71104141) is (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The canonical SMILES for (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide is CC(C)c1cc(CN2CC=CCC2)c(O)c2c1CC1CC3C(CC(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.
What is the InChIKey of (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The InChIKey is WZPYCMUBARQRCS-PKDLHMLKSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-15(2)18-12-17(14-33-8-6-5-7-9-33)26(34)24-19(18)10-16-11-20-21(27(35)23(16)29(24)37)13-22(30(31)38)28(36)25(20)32(3)4/h5-6,12,15-16,20-21,25,34,36-37H,7-11,13-14H2,1-4H3,(H2,31,38)/t16?,20?,21?,25-/m0/s1.
What are the key properties of (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 3.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 71104141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).