3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide

C29H51ClFN9O2 — CID 123643932

About 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide

3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide (PubChem CID 123643932) has the molecular formula C29H51ClFN9O2 and a molecular weight of 612.24 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide
• PubChem CID: 123643932
• Molecular Formula: C29H51ClFN9O2
• Molecular Weight: 612.24 g/mol
• Exact Mass: 611.38
• IUPAC Name: 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(Cl)C1N1CCC(C(=O)N2CCN3CCC2C3)CC1)C1NCC(F)CN1C1CCCC1
• InChI: InChI=1S/C29H51ClFN9O2/c30-22-14-34-15-23(25(22)38-9-5-18(6-10-38)29(42)39-12-11-37-8-7-21(39)17-37)36-28(41)24(26(32)33)27-35-13-19(31)16-40(27)20-3-1-2-4-20/h18-27,34-35H,1-17,32-33H2,(H,36,41)
• InChIKey: ULFAUQCASCFOHH-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 135.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.24
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide (CID 123643932) is 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide is NC(N)C(C(=O)NC1CNCC(Cl)C1N1CCC(C(=O)N2CCN3CCC2C3)CC1)C1NCC(F)CN1C1CCCC1.

What is the InChIKey of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

The InChIKey is ULFAUQCASCFOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51ClFN9O2/c30-22-14-34-15-23(25(22)38-9-5-18(6-10-38)29(42)39-12-11-37-8-7-21(39)17-37)36-28(41)24(26(32)33)27-35-13-19(31)16-40(27)20-3-1-2-4-20/h18-27,34-35H,1-17,32-33H2,(H,36,41).

What are the key properties of 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide has a molecular weight of 612.24 g/mol, XLogP of -0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 123643932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).