4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

C28H27N7O — CID 90286915

IUPAC4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
SMILESc1cc2c(cc1-c1cnc([C@@H]3CCCN3)[nH]1)-n1ccc3c(-c4cnc([C@@H]5CCCN5)[nH]4)ccc(c31)O2
InChIInChI=1S/C28H27N7O/c1-3-19(29-10-1)27-31-14-21(33-27)16-5-7-24-23(13-16)35-12-9-18-17(6-8-25(36-24)26(18)35)22-15-32-28(34-22)20-4-2-11-30-20/h5-9,12-15,19-20,29-30H,1-4,10-11H2,(H,31,33)(H,32,34)/t19-,20-/m0/s1
InChIKeyHMQKAHJREFVLTH-PMACEKPBSA-N
MW477.57 g/mol
LogP5.37
Rot. Bonds4

About 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (PubChem CID 90286915) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

Molecular Properties

Compound Name4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
PubChem CID90286915
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
SMILESc1cc2c(cc1-c1cnc([C@@H]3CCCN3)[nH]1)-n1ccc3c(-c4cnc([C@@H]5CCCN5)[nH]4)ccc(c31)O2
InChIInChI=1S/C28H27N7O/c1-3-19(29-10-1)27-31-14-21(33-27)16-5-7-24-23(13-16)35-12-9-18-17(6-8-25(36-24)26(18)35)22-15-32-28(34-22)20-4-2-11-30-20/h5-9,12-15,19-20,29-30H,1-4,10-11H2,(H,31,33)(H,32,34)/t19-,20-/m0/s1
InChIKeyHMQKAHJREFVLTH-PMACEKPBSA-N
XLogP5.37
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
The IUPAC name of 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (CID 90286915) is 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.
What is the SMILES notation for 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
The canonical SMILES for 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is c1cc2c(cc1-c1cnc([C@@H]3CCCN3)[nH]1)-n1ccc3c(-c4cnc([C@@H]5CCCN5)[nH]4)ccc(c31)O2.
What is the InChIKey of 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
The InChIKey is HMQKAHJREFVLTH-PMACEKPBSA-N. The full InChI is InChI=1S/C28H27N7O/c1-3-19(29-10-1)27-31-14-21(33-27)16-5-7-24-23(13-16)35-12-9-18-17(6-8-25(36-24)26(18)35)22-15-32-28(34-22)20-4-2-11-30-20/h5-9,12-15,19-20,29-30H,1-4,10-11H2,(H,31,33)(H,32,34)/t19-,20-/m0/s1.
What are the key properties of 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?
4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene has a molecular weight of 477.57 g/mol, XLogP of 5.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is sourced from PubChem (CID 90286915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).