N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide

C35H66FN7O2 — CID 155150628

IUPACN-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide
SMILESCCCCCC(C)C(NCC(F)CC)C(C(=O)NC1(CCCC)CN=CC(C2CC2)C1N1CCN([C@H]2CCOC2)CC1)C(N)N
InChIInChI=1S/C35H66FN7O2/c1-5-8-10-11-25(4)31(40-21-27(36)7-3)30(33(37)38)34(44)41-35(15-9-6-2)24-39-22-29(26-12-13-26)32(35)43-18-16-42(17-19-43)28-14-20-45-23-28/h22,25-33,40H,5-21,23-24,37-38H2,1-4H3,(H,41,44)/t25?,27?,28-,29?,30?,31?,32?,35?/m0/s1
InChIKeyYDCOWFGPMNMGSV-MEKBCIKGSA-N
MW635.96 g/mol
LogP3.70
Rot. Bonds19

About N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide

N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide (PubChem CID 155150628) has the molecular formula C35H66FN7O2 and a molecular weight of 635.96 g/mol. Its IUPAC name is N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide.

Molecular Properties

Compound NameN-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide
PubChem CID155150628
Molecular FormulaC35H66FN7O2
Molecular Weight635.96 g/mol
Exact Mass635.53
IUPAC NameN-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide
SMILESCCCCCC(C)C(NCC(F)CC)C(C(=O)NC1(CCCC)CN=CC(C2CC2)C1N1CCN([C@H]2CCOC2)CC1)C(N)N
InChIInChI=1S/C35H66FN7O2/c1-5-8-10-11-25(4)31(40-21-27(36)7-3)30(33(37)38)34(44)41-35(15-9-6-2)24-39-22-29(26-12-13-26)32(35)43-18-16-42(17-19-43)28-14-20-45-23-28/h22,25-33,40H,5-21,23-24,37-38H2,1-4H3,(H,41,44)/t25?,27?,28-,29?,30?,31?,32?,35?/m0/s1
InChIKeyYDCOWFGPMNMGSV-MEKBCIKGSA-N
XLogP3.70
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.96
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide?
The IUPAC name of N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide (CID 155150628) is N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide.
What is the SMILES notation for N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide?
The canonical SMILES for N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide is CCCCCC(C)C(NCC(F)CC)C(C(=O)NC1(CCCC)CN=CC(C2CC2)C1N1CCN([C@H]2CCOC2)CC1)C(N)N.
What is the InChIKey of N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide?
The InChIKey is YDCOWFGPMNMGSV-MEKBCIKGSA-N. The full InChI is InChI=1S/C35H66FN7O2/c1-5-8-10-11-25(4)31(40-21-27(36)7-3)30(33(37)38)34(44)41-35(15-9-6-2)24-39-22-29(26-12-13-26)32(35)43-18-16-42(17-19-43)28-14-20-45-23-28/h22,25-33,40H,5-21,23-24,37-38H2,1-4H3,(H,41,44)/t25?,27?,28-,29?,30?,31?,32?,35?/m0/s1.
What are the key properties of N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide?
N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide has a molecular weight of 635.96 g/mol, XLogP of 3.70, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide is sourced from PubChem (CID 155150628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).