methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate

C24H28N6O3 — CID 20912459

IUPACmethyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C24H28N6O3/c1-33-24(32)17-7-4-5-8-18(17)27-23(31)16-10-13-29(14-11-16)21-20-22(26-15-25-21)30-12-6-2-3-9-19(30)28-20/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H,27,31)
InChIKeyDBADVSPKXDFFNO-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 20912459) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID20912459
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Namemethyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C24H28N6O3/c1-33-24(32)17-7-4-5-8-18(17)27-23(31)16-10-13-29(14-11-16)21-20-22(26-15-25-21)30-12-6-2-3-9-19(30)28-20/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H,27,31)
InChIKeyDBADVSPKXDFFNO-UHFFFAOYSA-N
XLogP3.19
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 20912459) is methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1.
What is the InChIKey of methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is DBADVSPKXDFFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-33-24(32)17-7-4-5-8-18(17)27-23(31)16-10-13-29(14-11-16)21-20-22(26-15-25-21)30-12-6-2-3-9-19(30)28-20/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H,27,31).
What are the key properties of methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 448.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 20912459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).