(1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene

C29H35NO3 — CID 146601874

IUPAC(1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCN(CC4CC4)[C@H](C2)[C@]12C[C@H](OCc1ccccc1)[C@H](C3)O2
InChIInChI=1S/C29H35NO3/c1-31-23-11-10-22-14-27-29-17-25(32-19-21-6-3-2-4-7-21)26(33-29)16-28(29,24(22)15-23)12-5-13-30(27)18-20-8-9-20/h2-4,6-7,10-11,15,20,25-27H,5,8-9,12-14,16-19H2,1H3/t25-,26-,27+,28+,29+/m0/s1
InChIKeyDLYCBERXGNIMOV-MUPNWXRXSA-N
MW445.60 g/mol
LogP4.88
Rot. Bonds6

About (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene

(1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene (PubChem CID 146601874) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene
PubChem CID146601874
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name(1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCN(CC4CC4)[C@H](C2)[C@]12C[C@H](OCc1ccccc1)[C@H](C3)O2
InChIInChI=1S/C29H35NO3/c1-31-23-11-10-22-14-27-29-17-25(32-19-21-6-3-2-4-7-21)26(33-29)16-28(29,24(22)15-23)12-5-13-30(27)18-20-8-9-20/h2-4,6-7,10-11,15,20,25-27H,5,8-9,12-14,16-19H2,1H3/t25-,26-,27+,28+,29+/m0/s1
InChIKeyDLYCBERXGNIMOV-MUPNWXRXSA-N
XLogP4.88
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene?
The IUPAC name of (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene (CID 146601874) is (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@]13CCCN(CC4CC4)[C@H](C2)[C@]12C[C@H](OCc1ccccc1)[C@H](C3)O2.
What is the InChIKey of (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene?
The InChIKey is DLYCBERXGNIMOV-MUPNWXRXSA-N. The full InChI is InChI=1S/C29H35NO3/c1-31-23-11-10-22-14-27-29-17-25(32-19-21-6-3-2-4-7-21)26(33-29)16-28(29,24(22)15-23)12-5-13-30(27)18-20-8-9-20/h2-4,6-7,10-11,15,20,25-27H,5,8-9,12-14,16-19H2,1H3/t25-,26-,27+,28+,29+/m0/s1.
What are the key properties of (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene?
(1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene has a molecular weight of 445.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene is sourced from PubChem (CID 146601874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).