3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide

C29H53ClFN7O — CID 155150797

IUPAC3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(N2CC[C@@H](F)C2)CC1)C1CC2(CCCCC2)CCC(Cl)CN1
InChIInChI=1S/C29H53ClFN7O/c30-20-4-11-29(9-2-1-3-10-29)16-23(35-17-20)26(27(32)33)28(39)36-24-18-34-12-5-25(24)37-14-7-22(8-15-37)38-13-6-21(31)19-38/h20-27,34-35H,1-19,32-33H2,(H,36,39)/t20?,21-,23?,24?,25?,26?/m1/s1
InChIKeyPYWXPOKVCCPVMV-RZSBUODJSA-N
MW570.24 g/mol
LogP1.90
Rot. Bonds6

About 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150797) has the molecular formula C29H53ClFN7O and a molecular weight of 570.24 g/mol. Its IUPAC name is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150797
Molecular FormulaC29H53ClFN7O
Molecular Weight570.24 g/mol
Exact Mass569.40
IUPAC Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(N2CC[C@@H](F)C2)CC1)C1CC2(CCCCC2)CCC(Cl)CN1
InChIInChI=1S/C29H53ClFN7O/c30-20-4-11-29(9-2-1-3-10-29)16-23(35-17-20)26(27(32)33)28(39)36-24-18-34-12-5-25(24)37-14-7-22(8-15-37)38-13-6-21(31)19-38/h20-27,34-35H,1-19,32-33H2,(H,36,39)/t20?,21-,23?,24?,25?,26?/m1/s1
InChIKeyPYWXPOKVCCPVMV-RZSBUODJSA-N
XLogP1.90
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.24
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150797) is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(N2CC[C@@H](F)C2)CC1)C1CC2(CCCCC2)CCC(Cl)CN1.
What is the InChIKey of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is PYWXPOKVCCPVMV-RZSBUODJSA-N. The full InChI is InChI=1S/C29H53ClFN7O/c30-20-4-11-29(9-2-1-3-10-29)16-23(35-17-20)26(27(32)33)28(39)36-24-18-34-12-5-25(24)37-14-7-22(8-15-37)38-13-6-21(31)19-38/h20-27,34-35H,1-19,32-33H2,(H,36,39)/t20?,21-,23?,24?,25?,26?/m1/s1.
What are the key properties of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 570.24 g/mol, XLogP of 1.90, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).