N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide

C33H35N5O3 — CID 126716993

IUPACN-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide
SMILESCOc1cc(-c2ccnc(N(Cc3ccc(-c4cccc(N5CCCC5)c4)cn3)C(=O)C3CCOCC3)c2)ccn1
InChIInChI=1S/C33H35N5O3/c1-40-32-21-27(10-14-35-32)26-9-13-34-31(20-26)38(33(39)24-11-17-41-18-12-24)23-29-8-7-28(22-36-29)25-5-4-6-30(19-25)37-15-2-3-16-37/h4-10,13-14,19-22,24H,2-3,11-12,15-18,23H2,1H3
InChIKeyPMVBQOQEPWATMW-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.77
Rot. Bonds8

About N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide

N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide (PubChem CID 126716993) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide
PubChem CID126716993
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC NameN-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide
SMILESCOc1cc(-c2ccnc(N(Cc3ccc(-c4cccc(N5CCCC5)c4)cn3)C(=O)C3CCOCC3)c2)ccn1
InChIInChI=1S/C33H35N5O3/c1-40-32-21-27(10-14-35-32)26-9-13-34-31(20-26)38(33(39)24-11-17-41-18-12-24)23-29-8-7-28(22-36-29)25-5-4-6-30(19-25)37-15-2-3-16-37/h4-10,13-14,19-22,24H,2-3,11-12,15-18,23H2,1H3
InChIKeyPMVBQOQEPWATMW-UHFFFAOYSA-N
XLogP5.77
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide (CID 126716993) is N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide is COc1cc(-c2ccnc(N(Cc3ccc(-c4cccc(N5CCCC5)c4)cn3)C(=O)C3CCOCC3)c2)ccn1.
What is the InChIKey of N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide?
The InChIKey is PMVBQOQEPWATMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-40-32-21-27(10-14-35-32)26-9-13-34-31(20-26)38(33(39)24-11-17-41-18-12-24)23-29-8-7-28(22-36-29)25-5-4-6-30(19-25)37-15-2-3-16-37/h4-10,13-14,19-22,24H,2-3,11-12,15-18,23H2,1H3.
What are the key properties of N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide?
N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]-N-[[5-(3-pyrrolidin-1-ylphenyl)-2-pyridinyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 126716993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).