3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C26H52ClN7O2 — CID 138645062

IUPAC3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC[C@]1(C)CCC(Cl)CNC(C(C(=O)NC2CNCCC2N2CCN(CCOC)CC2)C(N)N)C1
InChIInChI=1S/C26H52ClN7O2/c1-4-7-26(2)8-5-19(27)17-31-20(16-26)23(24(28)29)25(35)32-21-18-30-9-6-22(21)34-12-10-33(11-13-34)14-15-36-3/h19-24,30-31H,4-18,28-29H2,1-3H3,(H,32,35)/t19?,20?,21?,22?,23?,26-/m1/s1
InChIKeyXVHCOYZCJNZOJJ-XOJCXKGYSA-N
MW530.20 g/mol
LogP0.51
Rot. Bonds10

About 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645062) has the molecular formula C26H52ClN7O2 and a molecular weight of 530.20 g/mol. Its IUPAC name is 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID138645062
Molecular FormulaC26H52ClN7O2
Molecular Weight530.20 g/mol
Exact Mass529.39
IUPAC Name3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC[C@]1(C)CCC(Cl)CNC(C(C(=O)NC2CNCCC2N2CCN(CCOC)CC2)C(N)N)C1
InChIInChI=1S/C26H52ClN7O2/c1-4-7-26(2)8-5-19(27)17-31-20(16-26)23(24(28)29)25(35)32-21-18-30-9-6-22(21)34-12-10-33(11-13-34)14-15-36-3/h19-24,30-31H,4-18,28-29H2,1-3H3,(H,32,35)/t19?,20?,21?,22?,23?,26-/m1/s1
InChIKeyXVHCOYZCJNZOJJ-XOJCXKGYSA-N
XLogP0.51
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.20
LogP ≤ 50.51
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-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 138645062) is 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCC[C@]1(C)CCC(Cl)CNC(C(C(=O)NC2CNCCC2N2CCN(CCOC)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is XVHCOYZCJNZOJJ-XOJCXKGYSA-N. The full InChI is InChI=1S/C26H52ClN7O2/c1-4-7-26(2)8-5-19(27)17-31-20(16-26)23(24(28)29)25(35)32-21-18-30-9-6-22(21)34-12-10-33(11-13-34)14-15-36-3/h19-24,30-31H,4-18,28-29H2,1-3H3,(H,32,35)/t19?,20?,21?,22?,23?,26-/m1/s1.
What are the key properties of 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 530.20 g/mol, XLogP of 0.51, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(4R)-7-chloro-4-methyl-4-propylazocan-2-yl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).