N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide

C28H32N4O3 — CID 118757179

IUPACN-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide
SMILESCOc1cccc2c1OCCCN(C1CCN(c3cccc(NC(=O)c4cccnc4)c3)CC1)C2
InChIInChI=1S/C28H32N4O3/c1-34-26-10-2-6-22-20-32(14-5-17-35-27(22)26)24-11-15-31(16-12-24)25-9-3-8-23(18-25)30-28(33)21-7-4-13-29-19-21/h2-4,6-10,13,18-19,24H,5,11-12,14-17,20H2,1H3,(H,30,33)
InChIKeyYIPDXYPFTFZURY-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.60
Rot. Bonds5

About N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide

N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 118757179) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID118757179
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide
SMILESCOc1cccc2c1OCCCN(C1CCN(c3cccc(NC(=O)c4cccnc4)c3)CC1)C2
InChIInChI=1S/C28H32N4O3/c1-34-26-10-2-6-22-20-32(14-5-17-35-27(22)26)24-11-15-31(16-12-24)25-9-3-8-23(18-25)30-28(33)21-7-4-13-29-19-21/h2-4,6-10,13,18-19,24H,5,11-12,14-17,20H2,1H3,(H,30,33)
InChIKeyYIPDXYPFTFZURY-UHFFFAOYSA-N
XLogP4.60
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide (CID 118757179) is N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide is COc1cccc2c1OCCCN(C1CCN(c3cccc(NC(=O)c4cccnc4)c3)CC1)C2.
What is the InChIKey of N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is YIPDXYPFTFZURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-34-26-10-2-6-22-20-32(14-5-17-35-27(22)26)24-11-15-31(16-12-24)25-9-3-8-23(18-25)30-28(33)21-7-4-13-29-19-21/h2-4,6-10,13,18-19,24H,5,11-12,14-17,20H2,1H3,(H,30,33).
What are the key properties of N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide?
N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118757179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).