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

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

4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (PubChem CID 90740075) has the molecular formula C29H47N8O3+ and a molecular weight of 555.75 g/mol. Its IUPAC name is 4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]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-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
PubChem CID	90740075
Molecular Formula	C29H47N8O3+
Molecular Weight	555.75 g/mol
Exact Mass	555.38
IUPAC Name	4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
SMILES	CC1CC/[N+](=C/C2CN(c3ncc(OCCC(C)C4CCN(C(=O)N=C(N)C(C)C)CC4)cn3)CC2N)C(=O)C1
InChI	InChI=1S/C29H46N8O3/c1-19(2)27(31)34-29(39)35-10-6-22(7-11-35)21(4)8-12-40-24-14-32-28(33-15-24)37-17-23(25(30)18-37)16-36-9-5-20(3)13-26(36)38/h14-16,19-23,25H,5-13,17-18,30H2,1-4H3,(H-,31,34,39)/p+1/b36-16-
InChIKey	PURPWKORTBPHHE-HTVDVWKISA-O
XLogP	2.53
TPSA	143.04 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	2.53
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]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-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (CID 90740075) is 4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]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-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]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-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is CC1CC/[N+](=C/C2CN(c3ncc(OCCC(C)C4CCN(C(=O)N=C(N)C(C)C)CC4)cn3)CC2N)C(=O)C1.

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

The InChIKey is PURPWKORTBPHHE-HTVDVWKISA-O. The full InChI is InChI=1S/C29H46N8O3/c1-19(2)27(31)34-29(39)35-10-6-22(7-11-35)21(4)8-12-40-24-14-32-28(33-15-24)37-17-23(25(30)18-37)16-36-9-5-20(3)13-26(36)38/h14-16,19-23,25H,5-13,17-18,30H2,1-4H3,(H-,31,34,39)/p+1/b36-16-.

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

4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide has a molecular weight of 555.75 g/mol, XLogP of 2.53, 8 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-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is sourced from PubChem (CID 90740075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).