3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

C29H53FN8O3 — CID 155150640

IUPAC3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCO[C@@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCC3)CC2)C1
InChIInChI=1S/C29H53FN8O3/c1-41-22-10-14-37(18-22)29(40)19-8-12-36(13-9-19)24-7-11-33-16-23(24)35-28(39)25(26(31)32)27-34-15-20(30)17-38(27)21-5-3-2-4-6-21/h19-27,33-34H,2-18,31-32H2,1H3,(H,35,39)/t20?,22-,23?,24?,25?,27?/m1/s1
InChIKeyOWJUMLHXJKTIBO-RGYUKVTLSA-N
MW580.79 g/mol
LogP-0.45
Rot. Bonds8

About 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150640) has the molecular formula C29H53FN8O3 and a molecular weight of 580.79 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150640
Molecular FormulaC29H53FN8O3
Molecular Weight580.79 g/mol
Exact Mass580.42
IUPAC Name3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCO[C@@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCC3)CC2)C1
InChIInChI=1S/C29H53FN8O3/c1-41-22-10-14-37(18-22)29(40)19-8-12-36(13-9-19)24-7-11-33-16-23(24)35-28(39)25(26(31)32)27-34-15-20(30)17-38(27)21-5-3-2-4-6-21/h19-27,33-34H,2-18,31-32H2,1H3,(H,35,39)/t20?,22-,23?,24?,25?,27?/m1/s1
InChIKeyOWJUMLHXJKTIBO-RGYUKVTLSA-N
XLogP-0.45
TPSA141.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.79
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150640) is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is CO[C@@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCC3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is OWJUMLHXJKTIBO-RGYUKVTLSA-N. The full InChI is InChI=1S/C29H53FN8O3/c1-41-22-10-14-37(18-22)29(40)19-8-12-36(13-9-19)24-7-11-33-16-23(24)35-28(39)25(26(31)32)27-34-15-20(30)17-38(27)21-5-3-2-4-6-21/h19-27,33-34H,2-18,31-32H2,1H3,(H,35,39)/t20?,22-,23?,24?,25?,27?/m1/s1.
What are the key properties of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 580.79 g/mol, XLogP of -0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).