3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H60ClN7O2 — CID 123326898

IUPAC3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC1(CCC)CCCC(Cl)CNC(C(C(=O)NC2CNCCC2N2CCC(N3CC(OC)C3)CC2)C(N)N)C1
InChIInChI=1S/C31H60ClN7O2/c1-4-11-31(12-5-2)13-6-7-22(32)18-36-25(17-31)28(29(33)34)30(40)37-26-19-35-14-8-27(26)38-15-9-23(10-16-38)39-20-24(21-39)41-3/h22-29,35-36H,4-21,33-34H2,1-3H3,(H,37,40)
InChIKeyCDWHYKOUIQQYEG-UHFFFAOYSA-N
MW598.32 g/mol
LogP2.21
Rot. Bonds11

About 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123326898) has the molecular formula C31H60ClN7O2 and a molecular weight of 598.32 g/mol. Its IUPAC name is 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123326898
Molecular FormulaC31H60ClN7O2
Molecular Weight598.32 g/mol
Exact Mass597.45
IUPAC Name3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC1(CCC)CCCC(Cl)CNC(C(C(=O)NC2CNCCC2N2CCC(N3CC(OC)C3)CC2)C(N)N)C1
InChIInChI=1S/C31H60ClN7O2/c1-4-11-31(12-5-2)13-6-7-22(32)18-36-25(17-31)28(29(33)34)30(40)37-26-19-35-14-8-27(26)38-15-9-23(10-16-38)39-20-24(21-39)41-3/h22-29,35-36H,4-21,33-34H2,1-3H3,(H,37,40)
InChIKeyCDWHYKOUIQQYEG-UHFFFAOYSA-N
XLogP2.21
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.32
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123326898) is 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is CCCC1(CCC)CCCC(Cl)CNC(C(C(=O)NC2CNCCC2N2CCC(N3CC(OC)C3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is CDWHYKOUIQQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60ClN7O2/c1-4-11-31(12-5-2)13-6-7-22(32)18-36-25(17-31)28(29(33)34)30(40)37-26-19-35-14-8-27(26)38-15-9-23(10-16-38)39-20-24(21-39)41-3/h22-29,35-36H,4-21,33-34H2,1-3H3,(H,37,40).
What are the key properties of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 598.32 g/mol, XLogP of 2.21, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123326898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).