4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

C28H45N8O3+ — CID 90993369

About 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (PubChem CID 90993369) has the molecular formula C28H45N8O3+ and a molecular weight of 541.72 g/mol. Its IUPAC name is 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• PubChem CID: 90993369
• Molecular Formula: C28H45N8O3+
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.36
• IUPAC Name: 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• SMILES: CC1CCC(=O)/[N+](=C2/CN(c3ncc(OCCC(C)C4CCN(C(=O)N=C(N)C(C)C)CC4)cn3)CC2N)C1
• InChI: InChI=1S/C28H44N8O3/c1-18(2)26(30)33-28(38)34-10-7-21(8-11-34)20(4)9-12-39-22-13-31-27(32-14-22)35-16-23(29)24(17-35)36-15-19(3)5-6-25(36)37/h13-14,18-21,23H,5-12,15-17,29H2,1-4H3,(H-,30,33,38)/p+1/b36-24-
• InChIKey: YIMBSVJABZXTFT-IBTHDSTKSA-O
• XLogP: 2.28
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The IUPAC name of 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (CID 90993369) is 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The canonical SMILES for 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is CC1CCC(=O)/[N+](=C2/CN(c3ncc(OCCC(C)C4CCN(C(=O)N=C(N)C(C)C)CC4)cn3)CC2N)C1.

What is the InChIKey of 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The InChIKey is YIMBSVJABZXTFT-IBTHDSTKSA-O. The full InChI is InChI=1S/C28H44N8O3/c1-18(2)26(30)33-28(38)34-10-7-21(8-11-34)20(4)9-12-39-22-13-31-27(32-14-22)35-16-23(29)24(17-35)36-15-19(3)5-6-25(36)37/h13-14,18-21,23H,5-12,15-17,29H2,1-4H3,(H-,30,33,38)/p+1/b36-24-.

What are the key properties of 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide has a molecular weight of 541.72 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is sourced from PubChem (CID 90993369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).