methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C21H29N5O3 — CID 42024806

IUPACmethyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)c1C
InChIInChI=1S/C21H29N5O3/c1-13-17(21(28)29-3)14(2)22-18(13)20(27)25-10-7-8-15(12-25)19-24-23-16-9-5-4-6-11-26(16)19/h15,22H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyQRXUQPSLNPUIGF-HNNXBMFYSA-N
MW399.50 g/mol
LogP2.76
Rot. Bonds3

About methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 42024806) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID42024806
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Namemethyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)c1C
InChIInChI=1S/C21H29N5O3/c1-13-17(21(28)29-3)14(2)22-18(13)20(27)25-10-7-8-15(12-25)19-24-23-16-9-5-4-6-11-26(16)19/h15,22H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyQRXUQPSLNPUIGF-HNNXBMFYSA-N
XLogP2.76
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 42024806) is methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QRXUQPSLNPUIGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13-17(21(28)29-3)14(2)22-18(13)20(27)25-10-7-8-15(12-25)19-24-23-16-9-5-4-6-11-26(16)19/h15,22H,4-12H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42024806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).