methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate

C22H34N6O4 — CID 45361163

IUPACmethyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)CC1
InChIInChI=1S/C22H34N6O4/c1-26-16(3-4-19(29)27-10-5-15(6-11-27)22(31)32-2)13-25-21(30)20-17(26)7-12-28(20)14-18-23-8-9-24-18/h8-9,15-17,20H,3-7,10-14H2,1-2H3,(H,23,24)(H,25,30)/t16-,17+,20-/m0/s1
InChIKeyCHBMIPDHPYFANR-QKLQHJQFSA-N
MW446.55 g/mol
LogP-0.03
Rot. Bonds6

About methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate

methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 45361163) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
PubChem CID45361163
Molecular FormulaC22H34N6O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Namemethyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)CC1
InChIInChI=1S/C22H34N6O4/c1-26-16(3-4-19(29)27-10-5-15(6-11-27)22(31)32-2)13-25-21(30)20-17(26)7-12-28(20)14-18-23-8-9-24-18/h8-9,15-17,20H,3-7,10-14H2,1-2H3,(H,23,24)(H,25,30)/t16-,17+,20-/m0/s1
InChIKeyCHBMIPDHPYFANR-QKLQHJQFSA-N
XLogP-0.03
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate (CID 45361163) is methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)CC1.
What is the InChIKey of methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is CHBMIPDHPYFANR-QKLQHJQFSA-N. The full InChI is InChI=1S/C22H34N6O4/c1-26-16(3-4-19(29)27-10-5-15(6-11-27)22(31)32-2)13-25-21(30)20-17(26)7-12-28(20)14-18-23-8-9-24-18/h8-9,15-17,20H,3-7,10-14H2,1-2H3,(H,23,24)(H,25,30)/t16-,17+,20-/m0/s1.
What are the key properties of methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 446.55 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 45361163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).