tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate

C21H25ClN4O4 — CID 45121529

IUPACtert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C=O)CCC1NC(=O)c1cc2ccc(Cl)cc2cn1
InChIInChI=1S/C21H25ClN4O4/c1-21(2,3)30-20(29)25-18-11-26(12-27)7-6-16(18)24-19(28)17-9-13-4-5-15(22)8-14(13)10-23-17/h4-5,8-10,12,16,18H,6-7,11H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyGLKUITYIGALUSF-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate

tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate (PubChem CID 45121529) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate
PubChem CID45121529
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Nametert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C=O)CCC1NC(=O)c1cc2ccc(Cl)cc2cn1
InChIInChI=1S/C21H25ClN4O4/c1-21(2,3)30-20(29)25-18-11-26(12-27)7-6-16(18)24-19(28)17-9-13-4-5-15(22)8-14(13)10-23-17/h4-5,8-10,12,16,18H,6-7,11H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyGLKUITYIGALUSF-UHFFFAOYSA-N
XLogP2.74
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 150239780
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
CID 158900770
tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate
CID 143305496
N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide
CID 59677005
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 70895931
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
tert-butyl N-[2-[(5-chloro-2-pyridinyl)methylamino]cyclopentyl]carbamate
CID 86794465
tert-butyl N-[1-[6-chloro-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate (CID 45121529) is tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C=O)CCC1NC(=O)c1cc2ccc(Cl)cc2cn1.
What is the InChIKey of tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate?
The InChIKey is GLKUITYIGALUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-21(2,3)30-20(29)25-18-11-26(12-27)7-6-16(18)24-19(28)17-9-13-4-5-15(22)8-14(13)10-23-17/h4-5,8-10,12,16,18H,6-7,11H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate?
tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate has a molecular weight of 432.91 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate is sourced from PubChem (CID 45121529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).