N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide

C37H44N2O7 — CID 91516020

IUPACN-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5cccnc5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C
InChIInChI=1S/C37H44N2O7/c1-18(2)27-19(3)25(20(4)40)31(43)37(46)32(44)28-30(42)26-23(14-35(28,8)17-36(27,37)9)22(13-24(29(26)41)34(5,6)7)16-39-33(45)21-11-10-12-38-15-21/h10-13,15,18,25,28,41,46H,14,16-17H2,1-9H3,(H,39,45)/t25?,28?,35-,36-,37+/m0/s1
InChIKeyXBNRMSDXHJJMCI-GNIGPBQZSA-N
MW628.77 g/mol
LogP4.85
Rot. Bonds5

About N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide

N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 91516020) has the molecular formula C37H44N2O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
PubChem CID91516020
Molecular FormulaC37H44N2O7
Molecular Weight628.77 g/mol
Exact Mass628.31
IUPAC NameN-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5cccnc5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C
InChIInChI=1S/C37H44N2O7/c1-18(2)27-19(3)25(20(4)40)31(43)37(46)32(44)28-30(42)26-23(14-35(28,8)17-36(27,37)9)22(13-24(29(26)41)34(5,6)7)16-39-33(45)21-11-10-12-38-15-21/h10-13,15,18,25,28,41,46H,14,16-17H2,1-9H3,(H,39,45)/t25?,28?,35-,36-,37+/m0/s1
InChIKeyXBNRMSDXHJJMCI-GNIGPBQZSA-N
XLogP4.85
TPSA150.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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
N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
CID 58647735
N-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110786266
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110781248
N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 175769075
N-[[2-[[(E)-3,4-dimethylpent-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926215
1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate
CID 130399773
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 1244993
N-[(2-methoxy-4,6-dimethylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110784884
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]pyridine-3-carboxamide
CID 110782938

Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide (CID 91516020) is N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide is CC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5cccnc5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C.
What is the InChIKey of N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is XBNRMSDXHJJMCI-GNIGPBQZSA-N. The full InChI is InChI=1S/C37H44N2O7/c1-18(2)27-19(3)25(20(4)40)31(43)37(46)32(44)28-30(42)26-23(14-35(28,8)17-36(27,37)9)22(13-24(29(26)41)34(5,6)7)16-39-33(45)21-11-10-12-38-15-21/h10-13,15,18,25,28,41,46H,14,16-17H2,1-9H3,(H,39,45)/t25?,28?,35-,36-,37+/m0/s1.
What are the key properties of N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 628.77 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 91516020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).