3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H57ClN8O — CID 123729833

IUPAC3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C2CCN(C3CCNCC3NC(=O)C(/C3=N/CC(Cl)CCCC4CCCCCC34)C(N)N)CC2)CC1
InChIInChI=1S/C31H57ClN8O/c1-38-16-18-39(19-17-38)24-11-14-40(15-12-24)27-10-13-35-21-26(27)37-31(41)28(30(33)34)29-25-9-4-2-3-6-22(25)7-5-8-23(32)20-36-29/h22-28,30,35H,2-21,33-34H2,1H3,(H,37,41)/b36-29+
InChIKeyGYJHPYBTOFZRMU-ZONNCAFXSA-N
MW593.31 g/mol
LogP1.83
Rot. Bonds6

About 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123729833) has the molecular formula C31H57ClN8O and a molecular weight of 593.31 g/mol. Its IUPAC name is 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123729833
Molecular FormulaC31H57ClN8O
Molecular Weight593.31 g/mol
Exact Mass592.43
IUPAC Name3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C2CCN(C3CCNCC3NC(=O)C(/C3=N/CC(Cl)CCCC4CCCCCC34)C(N)N)CC2)CC1
InChIInChI=1S/C31H57ClN8O/c1-38-16-18-39(19-17-38)24-11-14-40(15-12-24)27-10-13-35-21-26(27)37-31(41)28(30(33)34)29-25-9-4-2-3-6-22(25)7-5-8-23(32)20-36-29/h22-28,30,35H,2-21,33-34H2,1H3,(H,37,41)/b36-29+
InChIKeyGYJHPYBTOFZRMU-ZONNCAFXSA-N
XLogP1.83
TPSA115.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.31
LogP ≤ 51.83
H-Bond Donors ≤ 54
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-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123729833) is 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is CN1CCN(C2CCN(C3CCNCC3NC(=O)C(/C3=N/CC(Cl)CCCC4CCCCCC34)C(N)N)CC2)CC1.
What is the InChIKey of 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is GYJHPYBTOFZRMU-ZONNCAFXSA-N. The full InChI is InChI=1S/C31H57ClN8O/c1-38-16-18-39(19-17-38)24-11-14-40(15-12-24)27-10-13-35-21-26(27)37-31(41)28(30(33)34)29-25-9-4-2-3-6-22(25)7-5-8-23(32)20-36-29/h22-28,30,35H,2-21,33-34H2,1H3,(H,37,41)/b36-29+.
What are the key properties of 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 593.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123729833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).