[3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C33H45N5O2 — CID 73333128

IUPAC[3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C33H45N5O2/c39-32(37-20-12-28(13-21-37)35-16-4-5-17-35)27-10-11-30(31(24-27)34-25-26-8-2-1-3-9-26)33(40)38-22-14-29(15-23-38)36-18-6-7-19-36/h1-3,8-11,24,28-29,34H,4-7,12-23,25H2
InChIKeyOVRNYUBVMFXXBA-UHFFFAOYSA-N
MW543.76 g/mol
LogP4.70
Rot. Bonds7

About [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 73333128) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID73333128
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name[3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C33H45N5O2/c39-32(37-20-12-28(13-21-37)35-16-4-5-17-35)27-10-11-30(31(24-27)34-25-26-8-2-1-3-9-26)33(40)38-22-14-29(15-23-38)36-18-6-7-19-36/h1-3,8-11,24,28-29,34H,4-7,12-23,25H2
InChIKeyOVRNYUBVMFXXBA-UHFFFAOYSA-N
XLogP4.70
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 73333128) is [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is OVRNYUBVMFXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2/c39-32(37-20-12-28(13-21-37)35-16-4-5-17-35)27-10-11-30(31(24-27)34-25-26-8-2-1-3-9-26)33(40)38-22-14-29(15-23-38)36-18-6-7-19-36/h1-3,8-11,24,28-29,34H,4-7,12-23,25H2.
What are the key properties of [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 543.76 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 73333128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).