6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C18H20ClN5O2 — CID 167200443

IUPAC6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESC[C@@H](CCCN1C(=O)NC2(CC2)C1=O)Nc1ncnc2cc(Cl)ccc12
InChIInChI=1S/C18H20ClN5O2/c1-11(3-2-8-24-16(25)18(6-7-18)23-17(24)26)22-15-13-5-4-12(19)9-14(13)20-10-21-15/h4-5,9-11H,2-3,6-8H2,1H3,(H,23,26)(H,20,21,22)/t11-/m0/s1
InChIKeyBHNMSPSRHFYFJO-NSHDSACASA-N
MW373.84 g/mol
LogP2.95
Rot. Bonds6

About 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 167200443) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID167200443
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESC[C@@H](CCCN1C(=O)NC2(CC2)C1=O)Nc1ncnc2cc(Cl)ccc12
InChIInChI=1S/C18H20ClN5O2/c1-11(3-2-8-24-16(25)18(6-7-18)23-17(24)26)22-15-13-5-4-12(19)9-14(13)20-10-21-15/h4-5,9-11H,2-3,6-8H2,1H3,(H,23,26)(H,20,21,22)/t11-/m0/s1
InChIKeyBHNMSPSRHFYFJO-NSHDSACASA-N
XLogP2.95
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 167200443) is 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is C[C@@H](CCCN1C(=O)NC2(CC2)C1=O)Nc1ncnc2cc(Cl)ccc12.
What is the InChIKey of 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is BHNMSPSRHFYFJO-NSHDSACASA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-11(3-2-8-24-16(25)18(6-7-18)23-17(24)26)22-15-13-5-4-12(19)9-14(13)20-10-21-15/h4-5,9-11H,2-3,6-8H2,1H3,(H,23,26)(H,20,21,22)/t11-/m0/s1.
What are the key properties of 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 373.84 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-4-[(7-chloroquinazolin-4-yl)amino]pentyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 167200443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).