3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide

C26H48ClN7O2 — CID 134321913

IUPAC3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCCC3(CC(Cl)CN2)C4)CC1CO
InChIInChI=1S/C26H48ClN7O2/c1-33-8-9-34(14-18(33)15-35)21-4-7-30-13-20(21)32-24(36)22(23(28)29)19-11-26-6-3-2-5-25(26,16-26)10-17(27)12-31-19/h17-23,30-31,35H,2-16,28-29H2,1H3,(H,32,36)
InChIKeyJWBNDYBLUHYVNU-UHFFFAOYSA-N
MW526.17 g/mol
LogP-0.39
Rot. Bonds6

About 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321913) has the molecular formula C26H48ClN7O2 and a molecular weight of 526.17 g/mol. Its IUPAC name is 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321913
Molecular FormulaC26H48ClN7O2
Molecular Weight526.17 g/mol
Exact Mass525.36
IUPAC Name3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCCC3(CC(Cl)CN2)C4)CC1CO
InChIInChI=1S/C26H48ClN7O2/c1-33-8-9-34(14-18(33)15-35)21-4-7-30-13-20(21)32-24(36)22(23(28)29)19-11-26-6-3-2-5-25(26,16-26)10-17(27)12-31-19/h17-23,30-31,35H,2-16,28-29H2,1H3,(H,32,36)
InChIKeyJWBNDYBLUHYVNU-UHFFFAOYSA-N
XLogP-0.39
TPSA131.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.17
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
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-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide (CID 134321913) is 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide is CN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCCC3(CC(Cl)CN2)C4)CC1CO.
What is the InChIKey of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is JWBNDYBLUHYVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48ClN7O2/c1-33-8-9-34(14-18(33)15-35)21-4-7-30-13-20(21)32-24(36)22(23(28)29)19-11-26-6-3-2-5-25(26,16-26)10-17(27)12-31-19/h17-23,30-31,35H,2-16,28-29H2,1H3,(H,32,36).
What are the key properties of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 526.17 g/mol, XLogP of -0.39, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).