N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide

C34H41BrN4O2 — CID 141302852

IUPACN-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)N(C(=O)CN1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H41BrN4O2/c1-37-10-12-38(13-11-37)22-31(40)39(34-19-23-14-24(20-34)16-25(15-23)21-34)32(26-6-4-3-5-7-26)29-18-27-17-28(35)8-9-30(27)36-33(29)41-2/h3-9,17-18,23-25,32H,10-16,19-22H2,1-2H3
InChIKeyGXVUBCYLMHGNOI-UHFFFAOYSA-N
MW617.63 g/mol
LogP6.14
Rot. Bonds7

About N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide

N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 141302852) has the molecular formula C34H41BrN4O2 and a molecular weight of 617.63 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID141302852
Molecular FormulaC34H41BrN4O2
Molecular Weight617.63 g/mol
Exact Mass616.24
IUPAC NameN-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)N(C(=O)CN1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H41BrN4O2/c1-37-10-12-38(13-11-37)22-31(40)39(34-19-23-14-24(20-34)16-25(15-23)21-34)32(26-6-4-3-5-7-26)29-18-27-17-28(35)8-9-30(27)36-33(29)41-2/h3-9,17-18,23-25,32H,10-16,19-22H2,1-2H3
InChIKeyGXVUBCYLMHGNOI-UHFFFAOYSA-N
XLogP6.14
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-piperidin-2-ylacetamide
CID 141302849
3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol
CID 118195579
1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
CID 59239951
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(diethylamino)propanamide
CID 72548025
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide
CID 141332675
N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 59766838
(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 127026044
(3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol
CID 139186270
1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol
CID 15947496
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
CID 139236694

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 141302852) is N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)N(C(=O)CN1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is GXVUBCYLMHGNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrN4O2/c1-37-10-12-38(13-11-37)22-31(40)39(34-19-23-14-24(20-34)16-25(15-23)21-34)32(26-6-4-3-5-7-26)29-18-27-17-28(35)8-9-30(27)36-33(29)41-2/h3-9,17-18,23-25,32H,10-16,19-22H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 617.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 141302852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).