(1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide

C29H32N4O4 — CID 11730802

IUPAC(1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESCOc1ccc(Cn2c(N)c(N(Cc3ccccc3)C(=O)C34C[C@@H]5CC3C[C@@H](C5)C4)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H32N4O4/c1-37-23-9-7-19(8-10-23)17-33-25(30)24(26(34)31-28(33)36)32(16-18-5-3-2-4-6-18)27(35)29-14-20-11-21(15-29)13-22(29)12-20/h2-10,20-22H,11-17,30H2,1H3,(H,31,34,36)/t20-,21+,22?,29?
InChIKeyONRRXEYBKSZMPN-AOQQGRGWSA-N
MW500.60 g/mol
LogP3.54
Rot. Bonds7

About (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide

(1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 11730802) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID11730802
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESCOc1ccc(Cn2c(N)c(N(Cc3ccccc3)C(=O)C34C[C@@H]5CC3C[C@@H](C5)C4)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H32N4O4/c1-37-23-9-7-19(8-10-23)17-33-25(30)24(26(34)31-28(33)36)32(16-18-5-3-2-4-6-18)27(35)29-14-20-11-21(15-29)13-22(29)12-20/h2-10,20-22H,11-17,30H2,1H3,(H,31,34,36)/t20-,21+,22?,29?
InChIKeyONRRXEYBKSZMPN-AOQQGRGWSA-N
XLogP3.54
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide with MolForge

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-(4-methoxyphenyl)propanamide
CID 26069603
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3,5-dimethoxybenzamide
CID 2644398
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-methoxyphenyl)acetamide
CID 8801145
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 8801097
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methoxy-N-propylbenzamide
CID 8800330
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclopropanecarboxamide
CID 26069674
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,2-dichlorocyclopropane-1-carboxamide
CID 42906790
(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide
CID 97289146
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 55477513
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-methoxybenzamide
CID 8801143
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 55605012

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 11730802) is (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide is COc1ccc(Cn2c(N)c(N(Cc3ccccc3)C(=O)C34C[C@@H]5CC3C[C@@H](C5)C4)c(=O)[nH]c2=O)cc1.
What is the InChIKey of (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is ONRRXEYBKSZMPN-AOQQGRGWSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-37-23-9-7-19(8-10-23)17-33-25(30)24(26(34)31-28(33)36)32(16-18-5-3-2-4-6-18)27(35)29-14-20-11-21(15-29)13-22(29)12-20/h2-10,20-22H,11-17,30H2,1H3,(H,31,34,36)/t20-,21+,22?,29?.
What are the key properties of (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
(1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[6-amino-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-benzyltricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 11730802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).