2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one

C28H25N5O3 — CID 46918851

IUPAC2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one
SMILESO=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCCn1ccnc1)OCCO3
InChIInChI=1S/C28H25N5O3/c34-28-19-5-2-1-4-18(19)12-24-27-22(16-33(24)28)21(15-29-6-3-8-32-9-7-30-17-32)20-13-25-26(14-23(20)31-27)36-11-10-35-25/h1-2,4-5,7,9,12-14,17,29H,3,6,8,10-11,15-16H2
InChIKeyJWPXDYPNNBMDNC-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.73
Rot. Bonds6

About 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one

2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one (PubChem CID 46918851) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one.

Molecular Properties

Compound Name2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one
PubChem CID46918851
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one
SMILESO=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCCn1ccnc1)OCCO3
InChIInChI=1S/C28H25N5O3/c34-28-19-5-2-1-4-18(19)12-24-27-22(16-33(24)28)21(15-29-6-3-8-32-9-7-30-17-32)20-13-25-26(14-23(20)31-27)36-11-10-35-25/h1-2,4-5,7,9,12-14,17,29H,3,6,8,10-11,15-16H2
InChIKeyJWPXDYPNNBMDNC-UHFFFAOYSA-N
XLogP3.73
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one?
The IUPAC name of 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one (CID 46918851) is 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one.
What is the SMILES notation for 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one?
The canonical SMILES for 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one is O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCCn1ccnc1)OCCO3.
What is the InChIKey of 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one?
The InChIKey is JWPXDYPNNBMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c34-28-19-5-2-1-4-18(19)12-24-27-22(16-33(24)28)21(15-29-6-3-8-32-9-7-30-17-32)20-13-25-26(14-23(20)31-27)36-11-10-35-25/h1-2,4-5,7,9,12-14,17,29H,3,6,8,10-11,15-16H2.
What are the key properties of 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one?
2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one has a molecular weight of 479.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-imidazol-1-ylpropylamino)methyl]-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one is sourced from PubChem (CID 46918851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).