4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine

C30H59N7O — CID 126748037

IUPAC4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine
SMILESCC(C)N1CCNCC(C2CN(CC(C(C(C)N3CCCC3)N3CCCCC3)N3CCNCC3)CCO2)C1
InChIInChI=1S/C30H59N7O/c1-25(2)37-18-11-32-21-27(22-37)29-24-33(19-20-38-29)23-28(35-16-9-31-10-17-35)30(36-14-5-4-6-15-36)26(3)34-12-7-8-13-34/h25-32H,4-24H2,1-3H3
InChIKeyYSFWYYZESXUMSQ-UHFFFAOYSA-N
MW533.85 g/mol
LogP1.23
Rot. Bonds9

About 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine

4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine (PubChem CID 126748037) has the molecular formula C30H59N7O and a molecular weight of 533.85 g/mol. Its IUPAC name is 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine.

Molecular Properties

Compound Name4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine
PubChem CID126748037
Molecular FormulaC30H59N7O
Molecular Weight533.85 g/mol
Exact Mass533.48
IUPAC Name4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine
SMILESCC(C)N1CCNCC(C2CN(CC(C(C(C)N3CCCC3)N3CCCCC3)N3CCNCC3)CCO2)C1
InChIInChI=1S/C30H59N7O/c1-25(2)37-18-11-32-21-27(22-37)29-24-33(19-20-38-29)23-28(35-16-9-31-10-17-35)30(36-14-5-4-6-15-36)26(3)34-12-7-8-13-34/h25-32H,4-24H2,1-3H3
InChIKeyYSFWYYZESXUMSQ-UHFFFAOYSA-N
XLogP1.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.85
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine?
The IUPAC name of 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine (CID 126748037) is 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine.
What is the SMILES notation for 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine?
The canonical SMILES for 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine is CC(C)N1CCNCC(C2CN(CC(C(C(C)N3CCCC3)N3CCCCC3)N3CCNCC3)CCO2)C1.
What is the InChIKey of 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine?
The InChIKey is YSFWYYZESXUMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N7O/c1-25(2)37-18-11-32-21-27(22-37)29-24-33(19-20-38-29)23-28(35-16-9-31-10-17-35)30(36-14-5-4-6-15-36)26(3)34-12-7-8-13-34/h25-32H,4-24H2,1-3H3.
What are the key properties of 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine?
4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine has a molecular weight of 533.85 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperazin-1-yl-3-piperidin-1-yl-4-pyrrolidin-1-ylpentyl)-2-(1-propan-2-yl-1,4-diazepan-6-yl)morpholine is sourced from PubChem (CID 126748037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).