N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride

C21H27Cl2N9O2 — CID 22185156

IUPACN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C21H26ClN9O2.ClH/c22-17-4-5-18(31-14-27-28-29-31)16(10-17)12-26-19(32)13-30-9-8-25-20(21(30)33)24-7-1-6-23-11-15-2-3-15;/h4-5,8-10,14-15,23H,1-3,6-7,11-13H2,(H,24,25)(H,26,32);1H
InChIKeyCFBVFHURBXWHFK-UHFFFAOYSA-N
MW508.41 g/mol
LogP1.41
Rot. Bonds12

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride (PubChem CID 22185156) has the molecular formula C21H27Cl2N9O2 and a molecular weight of 508.41 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride
PubChem CID22185156
Molecular FormulaC21H27Cl2N9O2
Molecular Weight508.41 g/mol
Exact Mass507.17
IUPAC NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C21H26ClN9O2.ClH/c22-17-4-5-18(31-14-27-28-29-31)16(10-17)12-26-19(32)13-30-9-8-25-20(21(30)33)24-7-1-6-23-11-15-2-3-15;/h4-5,8-10,14-15,23H,1-3,6-7,11-13H2,(H,24,25)(H,26,32);1H
InChIKeyCFBVFHURBXWHFK-UHFFFAOYSA-N
XLogP1.41
TPSA131.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride (CID 22185156) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride is Cl.O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride?
The InChIKey is CFBVFHURBXWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN9O2.ClH/c22-17-4-5-18(31-14-27-28-29-31)16(10-17)12-26-19(32)13-30-9-8-25-20(21(30)33)24-7-1-6-23-11-15-2-3-15;/h4-5,8-10,14-15,23H,1-3,6-7,11-13H2,(H,24,25)(H,26,32);1H.
What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride?
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride has a molecular weight of 508.41 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 22185156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).