7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C23H32N4O4 — CID 136816160

IUPAC7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOCCOc1cc(CN2CCc3nc(N4CCCC4)[nH]c(=O)c3CC2)ccc1OC
InChIInChI=1S/C23H32N4O4/c1-29-13-14-31-21-15-17(5-6-20(21)30-2)16-26-11-7-18-19(8-12-26)24-23(25-22(18)28)27-9-3-4-10-27/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,24,25,28)
InChIKeyXYOWDHNOCMIRDM-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.00
Rot. Bonds8

About 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136816160) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136816160
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOCCOc1cc(CN2CCc3nc(N4CCCC4)[nH]c(=O)c3CC2)ccc1OC
InChIInChI=1S/C23H32N4O4/c1-29-13-14-31-21-15-17(5-6-20(21)30-2)16-26-11-7-18-19(8-12-26)24-23(25-22(18)28)27-9-3-4-10-27/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,24,25,28)
InChIKeyXYOWDHNOCMIRDM-UHFFFAOYSA-N
XLogP2.00
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719594
7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665527
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137061499
2-(azepan-1-yl)-6-(quinoxalin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136673360
7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136735468
7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665826
7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136673329
2-pyrrolidin-1-yl-6-(quinolin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136907868
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795624
7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665523
7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888421

Frequently Asked Questions

What is the IUPAC name of 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136816160) is 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COCCOc1cc(CN2CCc3nc(N4CCCC4)[nH]c(=O)c3CC2)ccc1OC.
What is the InChIKey of 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is XYOWDHNOCMIRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-29-13-14-31-21-15-17(5-6-20(21)30-2)16-26-11-7-18-19(8-12-26)24-23(25-22(18)28)27-9-3-4-10-27/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,24,25,28).
What are the key properties of 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 428.53 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136816160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).