(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C29H34N4O2 — CID 129031033

IUPAC(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCCN(c4ccc(OCc5ccccc5)cn4)CC3)C2=O)cc1
InChIInChI=1S/C29H34N4O2/c1-23-8-10-24(11-9-23)21-33-17-14-27(29(33)34)31-15-5-16-32(19-18-31)28-13-12-26(20-30-28)35-22-25-6-3-2-4-7-25/h2-4,6-13,20,27H,5,14-19,21-22H2,1H3/t27-/m1/s1
InChIKeyBTJNZMVGGBZAFZ-HHHXNRCGSA-N
MW470.62 g/mol
LogP4.28
Rot. Bonds7

About (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 129031033) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID129031033
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCCN(c4ccc(OCc5ccccc5)cn4)CC3)C2=O)cc1
InChIInChI=1S/C29H34N4O2/c1-23-8-10-24(11-9-23)21-33-17-14-27(29(33)34)31-15-5-16-32(19-18-31)28-13-12-26(20-30-28)35-22-25-6-3-2-4-7-25/h2-4,6-13,20,27H,5,14-19,21-22H2,1H3/t27-/m1/s1
InChIKeyBTJNZMVGGBZAFZ-HHHXNRCGSA-N
XLogP4.28
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 129031033) is (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is Cc1ccc(CN2CC[C@@H](N3CCCN(c4ccc(OCc5ccccc5)cn4)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is BTJNZMVGGBZAFZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-23-8-10-24(11-9-23)21-33-17-14-27(29(33)34)31-15-5-16-32(19-18-31)28-13-12-26(20-30-28)35-22-25-6-3-2-4-7-25/h2-4,6-13,20,27H,5,14-19,21-22H2,1H3/t27-/m1/s1.
What are the key properties of (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 470.62 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 129031033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).