3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide

C30H51F2N7O2 — CID 134321864

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCCC2=O)CC1)C1CC2(CCCCC2)CCC(F)/C=N\1
InChIInChI=1S/C30H51F2N7O2/c31-21-6-11-30(9-2-1-3-10-30)15-23(36-16-21)26(28(33)34)29(41)37-24-18-35-17-22(32)27(24)38-13-7-20(8-14-38)19-39-12-4-5-25(39)40/h16,20-24,26-28,35H,1-15,17-19,33-34H2,(H,37,41)/b36-16-
InChIKeyKDMJNZAYNRXWBO-HTVDVWKISA-N
MW579.78 g/mol
LogP1.89
Rot. Bonds7

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321864) has the molecular formula C30H51F2N7O2 and a molecular weight of 579.78 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321864
Molecular FormulaC30H51F2N7O2
Molecular Weight579.78 g/mol
Exact Mass579.41
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCCC2=O)CC1)C1CC2(CCCCC2)CCC(F)/C=N\1
InChIInChI=1S/C30H51F2N7O2/c31-21-6-11-30(9-2-1-3-10-30)15-23(36-16-21)26(28(33)34)29(41)37-24-18-35-17-22(32)27(24)38-13-7-20(8-14-38)19-39-12-4-5-25(39)40/h16,20-24,26-28,35H,1-15,17-19,33-34H2,(H,37,41)/b36-16-
InChIKeyKDMJNZAYNRXWBO-HTVDVWKISA-N
XLogP1.89
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 134321864) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(CN2CCCC2=O)CC1)C1CC2(CCCCC2)CCC(F)/C=N\1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is KDMJNZAYNRXWBO-HTVDVWKISA-N. The full InChI is InChI=1S/C30H51F2N7O2/c31-21-6-11-30(9-2-1-3-10-30)15-23(36-16-21)26(28(33)34)29(41)37-24-18-35-17-22(32)27(24)38-13-7-20(8-14-38)19-39-12-4-5-25(39)40/h16,20-24,26-28,35H,1-15,17-19,33-34H2,(H,37,41)/b36-16-.
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 579.78 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).