N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide

C34H37N3O8 — CID 54690251

IUPACN-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C34H37N3O8/c35-32(43)27-24(38)14-22-12-20-13-23-18(9-8-17-5-2-1-3-6-17)11-21(16-37-33(44)19-7-4-10-36-15-19)28(39)26(23)29(40)25(20)30(41)34(22,45)31(27)42/h4,7,10-11,15,17,20,22,39-40,42,45H,1-3,5-6,8-9,12-14,16H2,(H2,35,43)(H,37,44)/t20-,22+,34+/m1/s1
InChIKeySBNKAESTFPPYMC-SULRNWAHSA-N
MW615.68 g/mol
LogP3.26
Rot. Bonds7

About N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide

N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 54690251) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID54690251
Molecular FormulaC34H37N3O8
Molecular Weight615.68 g/mol
Exact Mass615.26
IUPAC NameN-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C34H37N3O8/c35-32(43)27-24(38)14-22-12-20-13-23-18(9-8-17-5-2-1-3-6-17)11-21(16-37-33(44)19-7-4-10-36-15-19)28(39)26(23)29(40)25(20)30(41)34(22,45)31(27)42/h4,7,10-11,15,17,20,22,39-40,42,45H,1-3,5-6,8-9,12-14,16H2,(H2,35,43)(H,37,44)/t20-,22+,34+/m1/s1
InChIKeySBNKAESTFPPYMC-SULRNWAHSA-N
XLogP3.26
TPSA200.14 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide (CID 54690251) is N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is SBNKAESTFPPYMC-SULRNWAHSA-N. The full InChI is InChI=1S/C34H37N3O8/c35-32(43)27-24(38)14-22-12-20-13-23-18(9-8-17-5-2-1-3-6-17)11-21(16-37-33(44)19-7-4-10-36-15-19)28(39)26(23)29(40)25(20)30(41)34(22,45)31(27)42/h4,7,10-11,15,17,20,22,39-40,42,45H,1-3,5-6,8-9,12-14,16H2,(H2,35,43)(H,37,44)/t20-,22+,34+/m1/s1.
What are the key properties of N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 615.68 g/mol, XLogP of 3.26, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 54690251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).