(1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol

C29H28N2O3 — CID 10389163

IUPAC(1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol
SMILESOc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H28N2O3/c32-22-9-8-19-13-23-29(33)14-20-12-21(18-4-2-1-3-5-18)15-30-25(20)27-28(29,24(19)26(22)34-27)10-11-31(23)16-17-6-7-17/h1-5,8-9,12,15,17,23,27,32-33H,6-7,10-11,13-14,16H2/t23-,27+,28+,29-/m1/s1
InChIKeyHGXDYBCPHNQUIY-FQYQUSJJSA-N
MW452.55 g/mol
LogP4.15
Rot. Bonds3

About (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol

(1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol (PubChem CID 10389163) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol.

Molecular Properties

Compound Name(1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol
PubChem CID10389163
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name(1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol
SMILESOc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H28N2O3/c32-22-9-8-19-13-23-29(33)14-20-12-21(18-4-2-1-3-5-18)15-30-25(20)27-28(29,24(19)26(22)34-27)10-11-31(23)16-17-6-7-17/h1-5,8-9,12,15,17,23,27,32-33H,6-7,10-11,13-14,16H2/t23-,27+,28+,29-/m1/s1
InChIKeyHGXDYBCPHNQUIY-FQYQUSJJSA-N
XLogP4.15
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol?
The IUPAC name of (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol (CID 10389163) is (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol.
What is the SMILES notation for (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol?
The canonical SMILES for (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol is Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol?
The InChIKey is HGXDYBCPHNQUIY-FQYQUSJJSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-22-9-8-19-13-23-29(33)14-20-12-21(18-4-2-1-3-5-18)15-30-25(20)27-28(29,24(19)26(22)34-27)10-11-31(23)16-17-6-7-17/h1-5,8-9,12,15,17,23,27,32-33H,6-7,10-11,13-14,16H2/t23-,27+,28+,29-/m1/s1.
What are the key properties of (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol?
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol has a molecular weight of 452.55 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,18R)-19-(cyclopropylmethyl)-6-phenyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol is sourced from PubChem (CID 10389163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).