2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide

C27H33N3O3 — CID 169317932

IUPAC2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide
SMILESCOc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)N[C@H]2CCc4ccccc4C2)C3)cc1
InChIInChI=1S/C27H33N3O3/c1-33-24-10-6-18(7-11-24)17-28-26(32)30-23-15-27(16-23)13-21(14-27)25(31)29-22-9-8-19-4-2-3-5-20(19)12-22/h2-7,10-11,21-23H,8-9,12-17H2,1H3,(H,29,31)(H2,28,30,32)/t21?,22-,23?,27?/m0/s1
InChIKeyXVVOZXKEDMHNKU-WUMXRZPPSA-N
MW447.58 g/mol
LogP3.73
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide

2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide (PubChem CID 169317932) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide
PubChem CID169317932
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide
SMILESCOc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)N[C@H]2CCc4ccccc4C2)C3)cc1
InChIInChI=1S/C27H33N3O3/c1-33-24-10-6-18(7-11-24)17-28-26(32)30-23-15-27(16-23)13-21(14-27)25(31)29-22-9-8-19-4-2-3-5-20(19)12-22/h2-7,10-11,21-23H,8-9,12-17H2,1H3,(H,29,31)(H2,28,30,32)/t21?,22-,23?,27?/m0/s1
InChIKeyXVVOZXKEDMHNKU-WUMXRZPPSA-N
XLogP3.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide
CID 169317934
1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea
CID 170319791
N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
CID 169317940
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-[(4-methoxyphenyl)methyl]-3-(3-methylcyclohexyl)urea
CID 47172067
methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea
CID 86791983
1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea
CID 170319733
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
CID 166834833
1-[[1-(dimethylamino)cyclohexyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 134307094
N-[[4-[(2,3-dihydro-1H-indene-2-carbonylamino)methyl]phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 155137344

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide (CID 169317932) is 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide is COc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)N[C@H]2CCc4ccccc4C2)C3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide?
The InChIKey is XVVOZXKEDMHNKU-WUMXRZPPSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-33-24-10-6-18(7-11-24)17-28-26(32)30-23-15-27(16-23)13-21(14-27)25(31)29-22-9-8-19-4-2-3-5-20(19)12-22/h2-7,10-11,21-23H,8-9,12-17H2,1H3,(H,29,31)(H2,28,30,32)/t21?,22-,23?,27?/m0/s1.
What are the key properties of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide?
2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 169317932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).