(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane

C21H30N2O3 — CID 97487490

IUPAC(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C21H30N2O3/c1-24-12-18-11-23(9-16-2-3-16)14-21(18)6-7-22(13-21)10-17-4-5-19-20(8-17)26-15-25-19/h4-5,8,16,18H,2-3,6-7,9-15H2,1H3/t18-,21-/m0/s1
InChIKeyBKBZKRNVPYJUOC-RXVVDRJESA-N
MW358.48 g/mol
LogP2.60
Rot. Bonds6

About (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane

(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane (PubChem CID 97487490) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
PubChem CID97487490
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C21H30N2O3/c1-24-12-18-11-23(9-16-2-3-16)14-21(18)6-7-22(13-21)10-17-4-5-19-20(8-17)26-15-25-19/h4-5,8,16,18H,2-3,6-7,9-15H2,1H3/t18-,21-/m0/s1
InChIKeyBKBZKRNVPYJUOC-RXVVDRJESA-N
XLogP2.60
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487085
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97483543
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97487163
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97417981
(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane
CID 124814715
(4S,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125213110
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692
(4R)-4-(methoxymethyl)-8-(oxan-4-ylmethyl)-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 124789824
7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
CID 46889877
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450721
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450720
(4S,5S)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,7-diazaspiro[4.4]nonane
CID 124797468

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
The IUPAC name of (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane (CID 97487490) is (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
The InChIKey is BKBZKRNVPYJUOC-RXVVDRJESA-N. The full InChI is InChI=1S/C21H30N2O3/c1-24-12-18-11-23(9-16-2-3-16)14-21(18)6-7-22(13-21)10-17-4-5-19-20(8-17)26-15-25-19/h4-5,8,16,18H,2-3,6-7,9-15H2,1H3/t18-,21-/m0/s1.
What are the key properties of (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane?
(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane has a molecular weight of 358.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 97487490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).