N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C38H47N5O4 — CID 66710454

IUPACN-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C38H47N5O4/c1-27(2)47-34-12-5-28(6-13-34)26-41-21-17-32(18-22-41)40-37(45)31-9-14-35(39-25-31)38(46)43-23-15-30(16-24-43)36(44)29-7-10-33(11-8-29)42-19-3-4-20-42/h5-14,25,27,30,32H,3-4,15-24,26H2,1-2H3,(H,40,45)
InChIKeyHUMCBAOVNNNRNA-UHFFFAOYSA-N
MW637.83 g/mol
LogP5.60
Rot. Bonds10

About N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710454) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710454
Molecular FormulaC38H47N5O4
Molecular Weight637.83 g/mol
Exact Mass637.36
IUPAC NameN-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C38H47N5O4/c1-27(2)47-34-12-5-28(6-13-34)26-41-21-17-32(18-22-41)40-37(45)31-9-14-35(39-25-31)38(46)43-23-15-30(16-24-43)36(44)29-7-10-33(11-8-29)42-19-3-4-20-42/h5-14,25,27,30,32H,3-4,15-24,26H2,1-2H3,(H,40,45)
InChIKeyHUMCBAOVNNNRNA-UHFFFAOYSA-N
XLogP5.60
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710454) is N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is CC(C)Oc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is HUMCBAOVNNNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-27(2)47-34-12-5-28(6-13-34)26-41-21-17-32(18-22-41)40-37(45)31-9-14-35(39-25-31)38(46)43-23-15-30(16-24-43)36(44)29-7-10-33(11-8-29)42-19-3-4-20-42/h5-14,25,27,30,32H,3-4,15-24,26H2,1-2H3,(H,40,45).
What are the key properties of N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 637.83 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).