2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile

C48H50N14O5 — CID 123144475

IUPAC2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCOc1cc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)c(C2CC2c2c(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc3c2COC3=O)cc1C#N
InChIInChI=1S/C48H50N14O5/c1-66-43-25-35(11-13-58-16-20-60(21-17-58)46(64)23-33-4-9-44(50-28-33)62-31-52-54-56-62)39(24-36(43)27-49)40-26-41(40)47-34(5-8-38-42(47)29-67-48(38)65)10-12-57-14-18-59(19-15-57)45(63)22-32-2-6-37(7-3-32)61-30-51-53-55-61/h2-9,24-25,28,30-31,40-41H,10-23,26,29H2,1H3
InChIKeyCBWWRTHHQDTZHQ-UHFFFAOYSA-N
MW903.02 g/mol
LogP2.71
Rot. Bonds15

About 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile

2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 123144475) has the molecular formula C48H50N14O5 and a molecular weight of 903.02 g/mol. Its IUPAC name is 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
PubChem CID123144475
Molecular FormulaC48H50N14O5
Molecular Weight903.02 g/mol
Exact Mass902.41
IUPAC Name2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCOc1cc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)c(C2CC2c2c(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc3c2COC3=O)cc1C#N
InChIInChI=1S/C48H50N14O5/c1-66-43-25-35(11-13-58-16-20-60(21-17-58)46(64)23-33-4-9-44(50-28-33)62-31-52-54-56-62)39(24-36(43)27-49)40-26-41(40)47-34(5-8-38-42(47)29-67-48(38)65)10-12-57-14-18-59(19-15-57)45(63)22-32-2-6-37(7-3-32)61-30-51-53-55-61/h2-9,24-25,28,30-31,40-41H,10-23,26,29H2,1H3
InChIKeyCBWWRTHHQDTZHQ-UHFFFAOYSA-N
XLogP2.71
TPSA206.51 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile (CID 123144475) is 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile is COc1cc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)c(C2CC2c2c(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc3c2COC3=O)cc1C#N.
What is the InChIKey of 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is CBWWRTHHQDTZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N14O5/c1-66-43-25-35(11-13-58-16-20-60(21-17-58)46(64)23-33-4-9-44(50-28-33)62-31-52-54-56-62)39(24-36(43)27-49)40-26-41(40)47-34(5-8-38-42(47)29-67-48(38)65)10-12-57-14-18-59(19-15-57)45(63)22-32-2-6-37(7-3-32)61-30-51-53-55-61/h2-9,24-25,28,30-31,40-41H,10-23,26,29H2,1H3.
What are the key properties of 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 903.02 g/mol, XLogP of 2.71, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 123144475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).