11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene

C29H30N6O — CID 158707001

IUPAC11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene
SMILESC1=C(c2ccc3c(c2)N2CCc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)cc(c42)O3)CC([C@@H]2CCCN2)=N1
InChIInChI=1S/C29H30N6O/c1-3-21(30-8-1)23-12-20(15-32-23)17-5-6-26-25(13-17)35-10-7-18-11-19(14-27(36-26)28(18)35)24-16-33-29(34-24)22-4-2-9-31-22/h5-6,11,13-16,21-22,30-31H,1-4,7-10,12H2,(H,33,34)/t21-,22-/m0/s1
InChIKeyBCUTWQNVQVYCKP-VXKWHMMOSA-N
MW478.60 g/mol
LogP5.24
Rot. Bonds4

About 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene

11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene (PubChem CID 158707001) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene.

Molecular Properties

Compound Name11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene
PubChem CID158707001
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene
SMILESC1=C(c2ccc3c(c2)N2CCc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)cc(c42)O3)CC([C@@H]2CCCN2)=N1
InChIInChI=1S/C29H30N6O/c1-3-21(30-8-1)23-12-20(15-32-23)17-5-6-26-25(13-17)35-10-7-18-11-19(14-27(36-26)28(18)35)24-16-33-29(34-24)22-4-2-9-31-22/h5-6,11,13-16,21-22,30-31H,1-4,7-10,12H2,(H,33,34)/t21-,22-/m0/s1
InChIKeyBCUTWQNVQVYCKP-VXKWHMMOSA-N
XLogP5.24
TPSA77.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

Analyze 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene?
The IUPAC name of 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene (CID 158707001) is 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene.
What is the SMILES notation for 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene?
The canonical SMILES for 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene is C1=C(c2ccc3c(c2)N2CCc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)cc(c42)O3)CC([C@@H]2CCCN2)=N1.
What is the InChIKey of 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene?
The InChIKey is BCUTWQNVQVYCKP-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H30N6O/c1-3-21(30-8-1)23-12-20(15-32-23)17-5-6-26-25(13-17)35-10-7-18-11-19(14-27(36-26)28(18)35)24-16-33-29(34-24)22-4-2-9-31-22/h5-6,11,13-16,21-22,30-31H,1-4,7-10,12H2,(H,33,34)/t21-,22-/m0/s1.
What are the key properties of 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene?
11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene has a molecular weight of 478.60 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene is sourced from PubChem (CID 158707001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).