tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride

C37H45ClN4O4 — CID 162194135

IUPACtert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3cc(C(N)=O)ccc23)CC1.Cl.NC(=O)c1ccc2c(C3CCNCC3)cccc2c1
InChIInChI=1S/C21H26N2O3.C16H18N2O.ClH/c1-21(2,3)26-20(25)23-11-9-14(10-12-23)17-6-4-5-15-13-16(19(22)24)7-8-18(15)17;17-16(19)13-4-5-15-12(10-13)2-1-3-14(15)11-6-8-18-9-7-11;/h4-8,13-14H,9-12H2,1-3H3,(H2,22,24);1-5,10-11,18H,6-9H2,(H2,17,19);1H
InChIKeyJIDSNZXWFOBVHR-UHFFFAOYSA-N
MW645.24 g/mol
LogP6.88
Rot. Bonds4

About tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride

tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride (PubChem CID 162194135) has the molecular formula C37H45ClN4O4 and a molecular weight of 645.24 g/mol. Its IUPAC name is tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride
PubChem CID162194135
Molecular FormulaC37H45ClN4O4
Molecular Weight645.24 g/mol
Exact Mass644.31
IUPAC Nametert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3cc(C(N)=O)ccc23)CC1.Cl.NC(=O)c1ccc2c(C3CCNCC3)cccc2c1
InChIInChI=1S/C21H26N2O3.C16H18N2O.ClH/c1-21(2,3)26-20(25)23-11-9-14(10-12-23)17-6-4-5-15-13-16(19(22)24)7-8-18(15)17;17-16(19)13-4-5-15-12(10-13)2-1-3-14(15)11-6-8-18-9-7-11;/h4-8,13-14H,9-12H2,1-3H3,(H2,22,24);1-5,10-11,18H,6-9H2,(H2,17,19);1H
InChIKeyJIDSNZXWFOBVHR-UHFFFAOYSA-N
XLogP6.88
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.24
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride with MolForge

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Related Compounds

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CID 161199294
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934
tert-butyl 4-(2-methylquinolin-5-yl)piperidine-1-carboxylate
CID 59141009
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
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morpholin-4-yl-(5-piperidin-4-ylnaphthalen-2-yl)methanone
CID 171396936
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-(2-oxo-1,3-dihydroindol-4-yl)piperidine-1-carboxylate
CID 166132108
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-(7-carbamoyl-1-benzofuran-4-yl)piperidine-1-carboxylate
CID 166523451
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
N-(2-methoxyethyl)-5-piperidin-4-ylnaphthalene-2-carboxamide
CID 171396920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride (CID 162194135) is tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2cccc3cc(C(N)=O)ccc23)CC1.Cl.NC(=O)c1ccc2c(C3CCNCC3)cccc2c1.
What is the InChIKey of tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride?
The InChIKey is JIDSNZXWFOBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C16H18N2O.ClH/c1-21(2,3)26-20(25)23-11-9-14(10-12-23)17-6-4-5-15-13-16(19(22)24)7-8-18(15)17;17-16(19)13-4-5-15-12(10-13)2-1-3-14(15)11-6-8-18-9-7-11;/h4-8,13-14H,9-12H2,1-3H3,(H2,22,24);1-5,10-11,18H,6-9H2,(H2,17,19);1H.
What are the key properties of tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride?
tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride has a molecular weight of 645.24 g/mol, XLogP of 6.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 162194135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).