(1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea

C27H32N6O2 — CID 177143532

IUPAC(1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
SMILESN/C(=N\C(=O)Nc1cccc2ccc(=O)[nH]c12)C1CCCN(CCc2cccc3c2CNCC3)C1
InChIInChI=1S/C27H32N6O2/c28-26(32-27(35)30-23-8-2-6-20-9-10-24(34)31-25(20)23)21-7-3-14-33(17-21)15-12-19-5-1-4-18-11-13-29-16-22(18)19/h1-2,4-6,8-10,21,29H,3,7,11-17H2,(H,31,34)(H3,28,30,32,35)
InChIKeyQMQMQPQCSPBZQK-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.02
Rot. Bonds5

About (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea

(1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea (PubChem CID 177143532) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea.

Molecular Properties

Compound Name(1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
PubChem CID177143532
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name(1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
SMILESN/C(=N\C(=O)Nc1cccc2ccc(=O)[nH]c12)C1CCCN(CCc2cccc3c2CNCC3)C1
InChIInChI=1S/C27H32N6O2/c28-26(32-27(35)30-23-8-2-6-20-9-10-24(34)31-25(20)23)21-7-3-14-33(17-21)15-12-19-5-1-4-18-11-13-29-16-22(18)19/h1-2,4-6,8-10,21,29H,3,7,11-17H2,(H,31,34)(H3,28,30,32,35)
InChIKeyQMQMQPQCSPBZQK-UHFFFAOYSA-N
XLogP3.02
TPSA115.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
CID 177143555
(1Z)-1-[amino-[1-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
CID 177143908
(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143380
(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea
CID 177143596
(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143467
N-(2-oxo-1H-quinolin-8-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167809419
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104956
8-(azepan-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104102
1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104959
(3S)-1-[3-(naphthalen-1-ylcarbamoylamino)propyl]piperidine-3-carboxamide
CID 52516463
N-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propanamide
CID 115104961

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
The IUPAC name of (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea (CID 177143532) is (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea.
What is the SMILES notation for (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
The canonical SMILES for (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea is N/C(=N\C(=O)Nc1cccc2ccc(=O)[nH]c12)C1CCCN(CCc2cccc3c2CNCC3)C1.
What is the InChIKey of (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
The InChIKey is QMQMQPQCSPBZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c28-26(32-27(35)30-23-8-2-6-20-9-10-24(34)31-25(20)23)21-7-3-14-33(17-21)15-12-19-5-1-4-18-11-13-29-16-22(18)19/h1-2,4-6,8-10,21,29H,3,7,11-17H2,(H,31,34)(H3,28,30,32,35).
What are the key properties of (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea?
(1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea has a molecular weight of 472.59 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea is sourced from PubChem (CID 177143532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).