N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide

C37H45N5O8 — CID 91308727

IUPACN-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCN5CCCCC5)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C37H45N5O8/c1-35-16-23-20(10-14-42-12-6-5-7-13-42)15-22(18-40-34(49)21-9-8-11-39-17-21)27(43)24(23)28(44)26(35)32(47)37(50)31(46)25(33(38)48)29(45)30(41(3)4)36(37,2)19-35/h8-9,11,15,17,25-26,30,43,50H,5-7,10,12-14,16,18-19H2,1-4H3,(H2,38,48)(H,40,49)/t25?,26?,30-,35+,36+,37-/m1/s1
InChIKeyDDOLKZZXXHQQKN-HKGNNHIPSA-N
MW687.79 g/mol
LogP1.00
Rot. Bonds8

About N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide

N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 91308727) has the molecular formula C37H45N5O8 and a molecular weight of 687.79 g/mol. Its IUPAC name is N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID91308727
Molecular FormulaC37H45N5O8
Molecular Weight687.79 g/mol
Exact Mass687.33
IUPAC NameN-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCN5CCCCC5)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C37H45N5O8/c1-35-16-23-20(10-14-42-12-6-5-7-13-42)15-22(18-40-34(49)21-9-8-11-39-17-21)27(43)24(23)28(44)26(35)32(47)37(50)31(46)25(33(38)48)29(45)30(41(3)4)36(37,2)19-35/h8-9,11,15,17,25-26,30,43,50H,5-7,10,12-14,16,18-19H2,1-4H3,(H2,38,48)(H,40,49)/t25?,26?,30-,35+,36+,37-/m1/s1
InChIKeyDDOLKZZXXHQQKN-HKGNNHIPSA-N
XLogP1.00
TPSA200.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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CID 91516020
ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate
CID 91384441
(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-9-[(4-propan-2-ylphenyl)methylamino]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90897009
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91131244
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methanesulfonamido)prop-1-ynyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90970934
3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride
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(4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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CID 79524448

Frequently Asked Questions

What is the IUPAC name of N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide (CID 91308727) is N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCN5CCCCC5)c4C[C@@]3(C)C[C@@]12C.
What is the InChIKey of N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is DDOLKZZXXHQQKN-HKGNNHIPSA-N. The full InChI is InChI=1S/C37H45N5O8/c1-35-16-23-20(10-14-42-12-6-5-7-13-42)15-22(18-40-34(49)21-9-8-11-39-17-21)27(43)24(23)28(44)26(35)32(47)37(50)31(46)25(33(38)48)29(45)30(41(3)4)36(37,2)19-35/h8-9,11,15,17,25-26,30,43,50H,5-7,10,12-14,16,18-19H2,1-4H3,(H2,38,48)(H,40,49)/t25?,26?,30-,35+,36+,37-/m1/s1.
What are the key properties of N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 687.79 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 91308727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).